Vai ai contenuti. | Spostati sulla navigazione | Spostati sulla ricerca | Vai al menu | Contatti | Accessibilità

| Crea un account

Cosoli, Paolo (2009) Multi-scale molecular modelling for environmental systems. [Tesi di dottorato]

Full text disponibile come:

[img]
Anteprima
Documento PDF
7Mb

Abstract (inglese)

This thesis aims at exploring the potentialities of multiscale molecular simulation techniques for studying phenomena and processes of environmental interest. After a first description of the state of the art, relative to the molecular simulation techniques applications in the environmental engineering field, the thesis describes the most commonly employed molecular simulation techniques. The applications studied in this thesis are described in order to try to represent the
following representative areas of interest:
• Recycling and requalification of scrap materials
• Pollution removal
• Description and modelling of pollution phenomena
As a conclusion, we demonstrated how the adopted procedures for each area of interest in the environmental field can be implemented for more realistic (and complex) systems, or can be adapted for studies in similar contexts.

Abstract (italiano)

Le finalità del presente lavoro di tesi riguardano l’esplorazione delle potenzialità della simulazione molecolare multiscala nello studio di fenomeni e processi di interesse nel campo ambientale. Dopo una prima descrizione dello stato dell’arte relativo alle applicazioni delle tecniche di simulazione molecolare in campo ambientale, si descrivono le tecniche di simulazione più comunemente utilizzate. La tesi, nella sua parte applicativa, affronta quindi le seguenti tre macroaree, rappresentative di questo campo:
• Il riciclaggio e la riqualificazione dei materiali di scarto
• La rimozione di inquinanti
• La descrizione e la modellazione di fenomeni di inquinamento
In conclusione, si è dimostrato come le procedure adottate per ogni area di interesse in campo ambientale siano implementabili per sistemi via via più realistici (complessi) o adattabili a contesti simili.

Statistiche Download - Aggiungi a RefWorks
Tipo di EPrint:Tesi di dottorato
Relatore:Fermeglia, Maurizio
Dottorato (corsi e scuole):Ciclo 21 > Scuole per il 21simo ciclo > INGEGNERIA INDUSTRIALE > INGEGNERIA CHIMICA
Data di deposito della tesi:24 Gennaio 2009
Anno di Pubblicazione:24 Gennaio 2009
Parole chiave (italiano / inglese):multi scale molecular modelling, pollution removal, waste recycling, pollution pathways
Settori scientifico-disciplinari MIUR:Area 09 - Ingegneria industriale e dell'informazione > ING-IND/23 Chimica fisica applicata
Struttura di riferimento:Dipartimenti > Dipartimento di Principi e Impianti di Ingegneria Chimica "I. Sorgato"
Codice ID:1396
Depositato il:24 Gen 2009
Simple Metadata
Full Metadata
EndNote Format

Bibliografia

I riferimenti della bibliografia possono essere cercati con Cerca la citazione di AIRE, copiando il titolo dell'articolo (o del libro) e la rivista (se presente) nei campi appositi di "Cerca la Citazione di AIRE".
Le url contenute in alcuni riferimenti sono raggiungibili cliccando sul link alla fine della citazione (Vai!) e tramite Google (Ricerca con Google). Il risultato dipende dalla formattazione della citazione.

Accelrys Software Inc. (2008), available from: http://accelrys.com Vai! Cerca con Google

A.W. Adamson, Physical Chemistry of Surfaces, Wiley, New York, 1990. Cerca con Google

E.D. Akten, R. Siriwardane, D.S. Sholl, “Monte Carlo Simulation of Single and Binary Cerca con Google

Component Adsorption of CO2, N2, and H2 in Zeolite Na-4A”, Energy & Fuels, 17, N. 4, p. Cerca con Google

977, (2003). Cerca con Google

Y. Alexeev, T.L. Windus, C-Z. Zhan, D.A. Dixon, “Accurate Heats of Formation and Cerca con Google

Acidities for H3PO4, H2SO4, and H2CO3 From Ab Initio Electronic Structure Calculations”, Cerca con Google

International Journal of Quantum Chemistry, 102, p. 775, (2005). Cerca con Google

S. Alikhanidi, Y. Takahashi, “Pesticide persistence in the environment – collected data and Cerca con Google

structure – based analysis”. Journal of Computer Chemistry, Japan, 3, p. 59, (2004). Cerca con Google

M.P. Allen, D.J. Tildesley, “Computer simulation of liquids”, Clarendon Press, Oxford, UK, Cerca con Google

(1987). Cerca con Google

P. Altevogt, O.A. Evers, J.G.E.M. Fraaije, N.M. Maurits, B.A.C. van Vlimmeren, “The Cerca con Google

MesoDyn project: software for mesoscale chemical engineering”, Journal of Molecular Cerca con Google

Structure (Theochem), p. 139, (1999). Cerca con Google

R.A. Alvarez-Puebla, J.J. Garrido, C. Valenzuela-Calahorro, P.J.G. Goulet, “Retention and Cerca con Google

induced aggregation of Co(II) on a humic substance: sorption isotherms, infrared absorption, Cerca con Google

and molecular modeling”, Surface Science, 575, p. 136, (2005). Cerca con Google

H. C. Andersen, “Molecular dynamics simulations at constant pressure and/or temperature”, Cerca con Google

Journal of Chemical Physics, 72, p. 2384, (1980). Cerca con Google

S.M. Auerbach, N.J. Henson, A.K. Cheetham, H.I. Metiu, “Transport theory for cationic Cerca con Google

zeolites: Diffusion of benzene in Na-Y”, Journal of Physical Chemistry, 99, p. 10600, (1995). Cerca con Google

S. M. Auerbach, “Theory and simulation of jump dynamics, diffusion and phase equilibrium Cerca con Google

in nanopores”, International Reviews in Physical Chemistry, 19, p. 155, (2000). Cerca con Google

Multi-scale molecular modelling for environmental systems Paolo Cosoli Cerca con Google

References Cerca con Google

188 Cerca con Google

A. Bagchi, T.C. Ghosh, “Structural insight into the interactions of SoxV, SoxW and SoxS in Cerca con Google

the process of transport of reductants during sulfur oxidation by the novel global sulfur Cerca con Google

oxidation reaction cycle”, Biophysical Chemistry, 119, p. 7, (2006). Cerca con Google

A. Bagreev, J. Teresa, T.J. Bandosz, “Study of Hydrogen Sulfide Adsorption on Activated Cerca con Google

Carbons Using Inverse Gas Chromatography at Infinite Dilution”, Journal of Physical Cerca con Google

Chemistry B, 104, p. 8841, (2000). Cerca con Google

F. J. Baltá Calleja, L. Giri, H. G. Zachmann, “New aspects of the microstructure of PET/PEN Cerca con Google

blends as revealed by microhardness”, Journal of Polymer Science, 32, p. 1117, (1997). Cerca con Google

C. Beauvais, A. Boutin, A.H. Fuchs, “ Adsorption of Water and Aromatics in Faujasite Cerca con Google

Zeolites: A Molecular Simulation Study”, Adsorption, 11, p. 279, (2005). Cerca con Google

J. Bicerano, “Prediction of Polymer Properties”, Third Edition, Marcel Dekker Inc., New Cerca con Google

York, 2002. Cerca con Google

S. W. Blocki, “Hydrophobic Zeolite Adsorbent: A Proven Advancement in Solvent Cerca con Google

Separation Technology”, Environmental Progress, 12, p. 226, (1993). Cerca con Google

H.L. Bohn, B. L. McNeil B.L, G. A. O’Connor, “Soil Chemistry”, ed. by John Wiley & Sons, Cerca con Google

New York, NY, USA, 1985. Cerca con Google

D.W. Brenner, “Empirical potential for hydrocarbons for use in simulating the chemicalvapor Cerca con Google

deposition of diamond films”, Physical Review B, 42, p. 9458, (1990). Cerca con Google

S. Brunauer, P.H. Emmett, E. Teller, “Adsorption of gases in multimolecular layers“, Journal Cerca con Google

of American Chemical Society, 60, p. 309, (1938). Cerca con Google

O. Byl, P. Kondratyuk, J.T. Yates Jr., “Adsorption and dimerization of NO inside singlewalled Cerca con Google

carbon nanotubes – an infrared spectroscopy study”, Journal of Physical Chemistry B, Cerca con Google

107, p. 4277, (2003). Cerca con Google

R. Car, N. Parrinello, “Unified Approach for Molecular Dynamics and Density-Functional Cerca con Google

Theory”, Physical Reviews Letters, 55, p.2471, (1985). Cerca con Google

Multi-scale molecular modelling for environmental systems Paolo Cosoli Cerca con Google

References Cerca con Google

189 Cerca con Google

M. V. Chandak, Y. S. Lin, W. Ji, R. J. Higgins, “Sorption and diffusion of VOCs in DAY Cerca con Google

zeolite and silicalite-filled PDMS membranes”, Journal of Membrane Science, 133, p. 231, Cerca con Google

(1997). Cerca con Google

S.G. Charati, S.A. Stern, “Diffusion of Gases in Silicone Polymers: Molecular Dynamics Cerca con Google

Simulations”, Macromolecules, 31, p. 5529, (1998). Cerca con Google

M. Chase, Jr., NIST-JANAF Thermochemical Tables, J. Phys. and Chem. Reference Data Cerca con Google

Monograph No. 9, Am. Chem. Society, Am. Inst. Physics, 1998. Cerca con Google

A. Chatterjee, D. Vlachos, “An overview of spatial microscopic and accelerated kinetic Cerca con Google

Monte Carlo methods”, Journal of Computer-Aided Materials Design, 14, N. 2, p. 253, Cerca con Google

(2007). Cerca con Google

B. Chen, A.A. Bowden, H.C. Greenwell, P.Boulet, P.V. Coveney, A. Whiting, J.R.G. Evans, Cerca con Google

“Morphology and elastic modulus of novel poly[oligo(ethylene glycol) diacrylate]- Cerca con Google

montmorillonite nanocomposites” , Journal of Polymer Science: Part B: Polymer Physics 43, Cerca con Google

p. 1785, (2005). Cerca con Google

L. Clausen, I. Fabricius, L. Madsen, “Adsorption of pesticides onto quartz, calcite, kaolinite, Cerca con Google

and a-alumina”, Journal of Environmental Quality, 30, p. 846, (2001). Cerca con Google

CNR, (2008), available from: Cerca con Google

http://www.cnr.it/commesse/Scheda_Commessa_Descrizione.html?co=5429 Vai! Cerca con Google

T. W. Cochran, R. L. Kabel, R. P. Danner, “The Vacancy Solution Model of Adsorption – Cerca con Google

Improvement and Recommendations“, AIChE Journal, 31, p. 2075, (1985). Cerca con Google

M.L. Connolly, “Solvent-accessible surfaces of proteins and nucleic acids”, Science, 221, p. Cerca con Google

709, (1983). Cerca con Google

J. R. Cox, “Triazine derivatives as non-selective herbicides”, Journal of the Science of Food Cerca con Google

and Agricolture, 13, p. 99, (1962). Cerca con Google

“CRC Handbook of Chemistry and Physics”, ed. by D.R. Lide, 79th Edition, CRC press, Boca Cerca con Google

Raton, FL, USA (1999). Cerca con Google

Multi-scale molecular modelling for environmental systems Paolo Cosoli Cerca con Google

References Cerca con Google

190 Cerca con Google

A. J. Cruz, J. Pires, A. P. Carvalho, M. Brotas de Carvalho, “Physical Adsorption of H2S Cerca con Google

Related to the Conservation of Works of Art: The Role of the Pore Structure at Low Relative Cerca con Google

Pressure”, Adsorption, 11, p. 569, (2005). Cerca con Google

CULGI (Chemistry Unified Language Interface) software (2008), available from: Cerca con Google

http://www.culgi.com/ Vai! Cerca con Google

A. Dabrowski, “Adsorption - from theory to practice”, Advances in Colloid and Interface Cerca con Google

Science, p. 93, 135 (2001). Cerca con Google

P. G. de Gennes, “Scaling Concepts in Polymer Physics”, Cornell University Press, Ithaca, Cerca con Google

NY, USA, 1979. Cerca con Google

Dlgs 152/2006 (2006), available from: http://www.borsarifiuti.com/dlgs152/index.html Vai! Cerca con Google

P. Demontis, G.B. Suffritti, “Sorbate-Loading Dependence of Diffusion Mechanism in a Cerca con Google

Cubic Symmetry Zeolite of Type ZK4. A Molecular Dynamics Study “, Journal of Physical Cerca con Google

Chemistry B, 101, p. 5789, (1997). Cerca con Google

Directive 2000/53/EC of the European Parliament and of the Council of 18 September2000 Cerca con Google

on end-of life vehicles, Official Journal of the European Communities, L 269/34, 21.10.2000. Cerca con Google

S.A. Edgerton, M.W. Holdren, D. I. Smith, “Inter urban comparison of ambient volatile Cerca con Google

organic compound concentration”, Journal of Air Pollution Control Association, 39, p. 729, Cerca con Google

(1989). Cerca con Google

A Einstein, “On the motion of small particles suspended in liquids at rest required by the Cerca con Google

molecular-kinetic theory of heat”, Annalen der Physsik - Leipzig 17, p. 549, (1905). Cerca con Google

J. S. Eow; “Recovery of Sulfur from Sour Acid Gas: A Review of the Technology”, Cerca con Google

Environmental Progress, 21, p. 143, (2002). Cerca con Google

EPA (1998), “Volatile Organic Compounds (VOC) Recovery Seminar”, United States of Cerca con Google

America, September 16-17 (1998), Cincinnati, OH, USA, available at: Cerca con Google

http://www.epa.gov/nrmrl/pubs/625r99005/625r99005.pdf Vai! Cerca con Google

EPA (1999), “Choosing an adsorption system for VOC: carbon, zeolite or polymers?”, U.S. Cerca con Google

Multi-scale molecular modelling for environmental systems Paolo Cosoli Cerca con Google

References Cerca con Google

191 Cerca con Google

Environmental protection Agency, Clean Air Technology Center, Technical Bulletin, Cerca con Google

Research Triangle Park, North Carolina, USA, 1999. Cerca con Google

EPA (2006), available from: http://www.epa.gov/garbage/pubs/06data.pdf Vai! Cerca con Google

EPA (2006), Decision documents for atrazine. Available from: Cerca con Google

http://www.epa.gov/oppsrrd1/reregistration/REDs/atrazine_combined_docs.pdf Vai! Cerca con Google

EPA (2008), FEMWATER software, available at: Cerca con Google

http://www.epa.gov/ceampubl/gwater/femwater/index.html Vai! Cerca con Google

EU 2006/12/CE, European directive (2006), available from: http://eurlex. Vai! Cerca con Google

europa.eu/LexUriServ/LexUriServ.do?uri=OJ:L:2006:114:0009:0021:EN:PDF. Cerca con Google

D.H. Everett, “IUPAC Manual Appendix II, Part I”, Pure and Applied Chemistry, 31, 1979; Cerca con Google

“Part II: Heterogeneous Catalysis,” Pure and Applied Chemistry, 31, 1976. Cerca con Google

J. Farrell, J. Luo, P. Blowers, J. Curry, “Experimental molecular mechanics, and ab initio Cerca con Google

investigations of activated adsorption and desorption of trichloroethylene in mineral Cerca con Google

micropores”, Environmental Science and Technology 36, p. 1524, (2002). Cerca con Google

M. Fermeglia, S. Pricl, “A novel approach to thermophysical properties prediction for chlorofluoro- Cerca con Google

hydrocarbons”, Fluid Phase Equilibria, 166, p.21, (1999). Cerca con Google

M. Fermeglia, S. Pricl, “Prediction of phase equilibria for binary mixtures by molecular Cerca con Google

modeling”, AIChE Journal, 47, p. 2371, (2001). Cerca con Google

M. Fermeglia, S. Pricl, “Atomistic molecular dynamic simulations of gas diffusion and Cerca con Google

solubility in rubbery amorphous hydrocarbon polymers”, Chemical Engineering Cerca con Google

Communications, 190, p. 1267, (2003). Cerca con Google

M. Fermeglia, M. Ferrone, S. Pricl, “Computer simulation of nylon/organoclay Cerca con Google

nanocomposites: prediction of the binding energy”, Fluid Phase Equilibria 212, p. 315, Cerca con Google

(2003). Cerca con Google

Multi-scale molecular modelling for environmental systems Paolo Cosoli Cerca con Google

References Cerca con Google

192 Cerca con Google

M. Fermeglia, M. Ferrone, S. Pricl, “Estimation of the binding energy in random Cerca con Google

poly(butylene terephtalate-co-thiodiethylene terephtalate) copolyesthers / clay Cerca con Google

nanocomposites via molecular simulation”, Molecular Simulation, 30, p. 289, (2004). Cerca con Google

P. J. Flory, “Principles of Polymer Chemistry”, Cornell University Press, Ithaca, USA (1953). Cerca con Google

W. M. C. Foulkes; L. Mitáš, R. J. Needs, G. Rajagopal, “Quantum Monte Carlo simulations Cerca con Google

of solids”, Reviews in Modern Physics, 73, p. 33, (2001). Cerca con Google

D. Frenkel, B. Smit, “Understanding molecular simulation”, Academic Press, San Diego, Cerca con Google

USA (1996). Cerca con Google

H. Freundlich, “Colloid and Capillary Chemistry”, translated from German by Hatfield, H.S., Cerca con Google

3rd ed., E.P. Dutton and Company, New York, 1922. Cerca con Google

C. L. Garcia, J. A. Lercher, “Adsorption of H2S on ZSM5 zeolites”, Journal of Physical Cerca con Google

Chemistry, 96, p. 2230, (1992). Cerca con Google

A. R. George, C. M. Freeman, C. R. A. Catlow, “A computational investigation of zeoliteclorofluorocarbon Cerca con Google

interactions”, Zeolites, 17, p. 466, (1996). Cerca con Google

N.M. Ghoniem, E.P. Busso, N. Kioussis, H. Huang, “Multiscale modelling of nanomechanics Cerca con Google

and micromechanics: an overview”, 2003, Philosophical Magazine, vol. 83, Nos 31-34, p. Cerca con Google

3475 (2003). Cerca con Google

W.A. Goddard III, B.V. Merinov, A.C.T. van Duin, T. Jacob, M. Blanco, V. Molinero, S.S. Cerca con Google

Jang, Y. H. Jang, “Multi-paradigm Multi-scale Simulations for Fuel Cell Catalysts and Cerca con Google

Membranes”, Molecular Simulation, 32, Nos. 3-4, p- 251, (2006). Cerca con Google

P. Gramatica, E. Papa, “Screening and ranking of POPs for Global Half-Life: a QSAR Cerca con Google

approach for prioritization”, Environmental Science and Technoogy, 41, N. 8, p. 2833, Cerca con Google

(2007). Cerca con Google

J.A. Greathouse, R.J. O’Brien, G. Bemis, R.T. Pabalan, “Molecular Dynamics Study of Cerca con Google

Aqueous Uranyl Interactions with Quartz (010)”, Journal of Physical Chemistry B, 106, p. Cerca con Google

1646, (2002). Cerca con Google

Multi-scale molecular modelling for environmental systems Paolo Cosoli Cerca con Google

References Cerca con Google

193 Cerca con Google

J. Greathouse, R. T. Cygan, “Water structure and aqueous uranyl(VI) adsorption equilibria Cerca con Google

onto external surfaces of beidellite, montmorillonite, and pyrophyllite: results from molecular Cerca con Google

simulations”, Environmental Science and Technology, 40, p. 3865, (2006). Cerca con Google

R. D. Groot, P. B. Warren, “Dissipative Particle Dynamics: Bridging the gap between Cerca con Google

atomistic and mesoscopic simulation”, Journal of Chemical Physics, 107, p. 4423, (1997). Cerca con Google

Groundwater Software, 2008, available at: Cerca con Google

http://www.groundwatersoftware.com/rbca_tool_kit.htm Vai! Cerca con Google

K. E. Gubbins, N. Quirke, ”Molecular Simulation and Industrial Application”, Gordon and Cerca con Google

Breach Science Publishers, Amsterdam, The Netherlands, 1997. Cerca con Google

E.A. Guggenheim, “Dimerization of gaseous nitric oxide“, Molecular Physics 10, p.401, Cerca con Google

(1966). Cerca con Google

M. Guillemot, J. Mijoin, S. Mignard, P. Magnoux, “Adsorption of Tetrachloroethylene on Cerca con Google

Cationic X and Y Zeolite: Influence of Cation Nature and of Water Vapor“, Industrial Cerca con Google

Engineering Chemical Research, 46, N. 13, p. 4614, (2007). Cerca con Google

C. J. Guo, O. Talu, D. T. Hayhurst, “Phase transition and structural heterogeneity; benzene Cerca con Google

adsorption on silicalite”, AIChE Journal, 35, p.573, (1989). Cerca con Google

V. M. Gun’ko, “Competitive Adsorption”, Theoretical and Experimental Chemistry, 43, No. Cerca con Google

3, p. 139, (2007). Cerca con Google

M. Guo, H. G. Zachmann, “Intermolecular cross-polarization nuclear magnetic resonance Cerca con Google

studies of the miscibility of poly(ethylene naphthalene dicarboxylate)/poly(ethylene Cerca con Google

terephthalate) blends“ Polymer, 34, p. 2503, (1993). Cerca con Google

V. K. Gupta, N. Verma, “Removal of volatile organic compounds by cryogenic condensation Cerca con Google

followed by adsorption”, Chemical Engineering Science, 57, p. 2679, (2002). Cerca con Google

A. A. Gusev, “Representative volume element size for elastic composites: A numerical Cerca con Google

study”, Journal of the Mechanics and Physics of Solids, 45, N. 9, p. 1449, (1997). Cerca con Google

Multi-scale molecular modelling for environmental systems Paolo Cosoli Cerca con Google

References Cerca con Google

194 Cerca con Google

A. A. Gusev, “Numerical Identification of the Potential of Whisker- and Platelet-Filled Cerca con Google

Polymers”, Macromolecules, 34, p.3081, (2001). Cerca con Google

H. B. Habdul-Reheman, M. A. Hasanain, K. F. Loughlin, “Quaternary, ternary, binary and Cerca con Google

pure component sorption on zeolite. 1. Light alkanes on Linde S-115 silicate at moderate to Cerca con Google

high pressure”, Industrial & Chemical Engineering Research, 29, p 1525, (1990). Cerca con Google

J. M. Haile, ”Molecular Dynamics Simulation, ed. by John Wiley & Sons, New York, NY, Cerca con Google

USA, 1992. Cerca con Google

C. Hansenne, F. Jousse, L. Leherte, D. P. Vercauteren, “Dynamics of benzene in zeolite KL“, Cerca con Google

Journal of Molecular Catalysis A: Chemical, 166, p. 147, (2001). Cerca con Google

M. F. Helmke, W. W. Simpkins, R. Horton, “Fracture-controlled nitrate and atrazine transport Cerca con Google

in four Iowa till units”, Journal of Environmental Quality, 34, p. 227, (2005). Cerca con Google

S.C. Hendy, “Molecular dynamics simulation of oxide surfaces in water”, Current Applied Cerca con Google

Physics, 4, Nos. 2-4, p. 144, (2004). Cerca con Google

M. Heuchel, R. Q. Snurr, E. Buss, “Adsorption of CH4-CF4 Mixtures in Silicalite: Simulation, Cerca con Google

Experiment, and Theory”, Langmuir, 13, p. 6795, (1997). Cerca con Google

J-R. Hill, A. R. Minihan, E. Wimmer, C. J. Adams, “Framework dynamics including Cerca con Google

computer simulations of the water adsorption isotherm of zeolite Na-MAP”, Physical Cerca con Google

Chemistry Chemical Physics, 2, p. 4255, (2000). Cerca con Google

A. Hiltner, R. Y. F. Lin, Y. S. Hu, J. Boer, “Oxygen transport as a solid-state structure probe Cerca con Google

for polymeric materials: a review”, Journal of Polymer Science, Part B, 43, p. 1047, (2005). Cerca con Google

P.J. Hine, H.R. Lusti, A.A. Gusev, “Direct numerical predictions for the elastic and Cerca con Google

thermoelastic properties of short fiber composites”, Computer Science Technology, 62, p. Cerca con Google

1445, (2002). Cerca con Google

P. J. Hoogerbrugge, J. M. V. A. Koelman, “Simulating microscopic hydrodynamic Cerca con Google

phenomena with dissipative particle dynamics”, Europhysics Letters, 19(3), p.155, (1992). Cerca con Google

Multi-scale molecular modelling for environmental systems Paolo Cosoli Cerca con Google

References Cerca con Google

195 Cerca con Google

P. Hohemberg, W. Kohn, “Inhomogeneous Electron Gas”, Physical Review, 158, N. 2, p. Cerca con Google

864, (1964). Cerca con Google

W. Huang, W. J. Jr. Weber, “Thermodynamic Considerations in the Sorption of Organic Cerca con Google

Contaminants by Soils and Sediments. 1. The Isosteric Heat Approach and Its Application to Cerca con Google

Model Inorganic Sorbents”, Environmental Science and Technology, 31, p. 3238, (1997). Cerca con Google

J. R. Hufton, R. P. Danner, “Chromatographic study of alkane in silicalite: equilibrium Cerca con Google

properties”, AIChE Journal, 39, p. 954, (1993). Cerca con Google

Y. Ichikawa, K. Kawamura, N. Theramast, K. Kitayama, “Secondary and tertial consolidation Cerca con Google

of bentonite clay: consolidation test, molecular dynamics simulation and multiscale Cerca con Google

homogenization analysis”, Mechanics of Materials, 36, p. 487, (2004). Cerca con Google

D. W. Ihm, S. Y. Park, C. G. Chang, Y. S. Kim, H. K. Lee, “Miscibility of poly(ethylene Cerca con Google

terephthalate)/poly(ethylene 2,6 – naphthalate) blends by transesterification”, Journal of Cerca con Google

Polymer Science, Part A, Polymer Chemistry, 34, p. 2841, (1996). Cerca con Google

International Zeolite Association Website (IZA) (2005), available at: http://www.izastructure. Vai! Cerca con Google

org/ Cerca con Google

M. A. Islam, “Einstein – Smoluchowski diffusion equation: a discussion”, Physica Scripta, Cerca con Google

70, p. 120, (2004). Cerca con Google

S. K. Jain, J. P. Pikunic, R. J.-M. Pellenq, K.E. Gubbins, “Effects of Activation on the Cerca con Google

Structure and Adsorption Properties of a Nanoporous Carbon using Molecular Simulation”, Cerca con Google

Adsorption, 11, p. 355, (2005). Cerca con Google

S. K. Jain, K.E. Gubbins, R. J.-M. Pellenq, J. P. Pikunic, “Molecular modeling and adsorption Cerca con Google

properties of porous carbons”, Carbon, 44, p.2445, (2006a). Cerca con Google

S.K. Jain, R.J.-M. Pellenq, J.P. Pikunic, K.E. Gubbins, “Molecular modeling of porous Cerca con Google

carbons using the hybrid reverse Monte Carlo method”, Langmuir, 22, p. 9942, (2006). Cerca con Google

H. Jobic, A.I. Skoulidas, D.S. Scholl, “Determination of Concentration Dependent Transport Cerca con Google

Diffusivity of CH4 in Silicalite by Neutron Scattering Experiments and Molecular Dynamics”, Cerca con Google

Journal of Physical Chemistry B, 108, N. 30, p. 10613, (2004). Cerca con Google

Multi-scale molecular modelling for environmental systems Paolo Cosoli Cerca con Google

References Cerca con Google

196 Cerca con Google

J. K. Johnson, A. Z. Panagiotopoulos, K. E. Gubbins, “Reactive Canonical Monte Carlo”, Cerca con Google

Molecular Physics, 81, p. 717, (1994). Cerca con Google

W. L. Jorgensen, J. Chandrasekhar, J. Madura, and R. W. Impey, M. L. Klein, “Comparison Cerca con Google

of simple potential functions for simulating liquid water”, Journal of Chemical Physics, 79, p. Cerca con Google

926, (1983). Cerca con Google

R. L. June, A. T. Bell, D. N. Theodorou, “Molecular Dynamics Study of Methane and Xenon Cerca con Google

in Silicalite”, Journal of Physical Chemistry, 94, p. 8232, (1990). Cerca con Google

N. Kanari, J.-L. Pineau, and S. Shallari, “End-of-Life Vehicle Recycling in the European Cerca con Google

Union”, JOM: The Member Journal of TMS, 2003, available at: Cerca con Google

http://www.tms.org/pubs/journals/JOM/0308/Kanari-0308.html Vai! Cerca con Google

K. Kaneko, N. Fukuzaki, K. Kakei, T. Suzuki, S. Ozeki, “Enhancement of nitric oxide Cerca con Google

dimerization by micropore fields of activated carbon fibers”, Langmuir, 5, p. 960, (1989). Cerca con Google

N. Karasawa, W.A. Goddard, “Force Fields, Structures, and Properties of Poly(vinylidene Cerca con Google

fluoride) Crystals”, Macromolecules, 25, p. 7268, (1992). Cerca con Google

S. Kirkpatrick, C. D. Gelatt, M. P. Vecchi, “Optimization by Simulated Annealing”, Science, Cerca con Google

220, p.671, (1983). Cerca con Google

A. V. Klochko, E. M. Piotrovskaya, E. N. Brodskaya, “Computer simulations of the structural Cerca con Google

and kinetic characteristics of binary argon-krypton solutions in graphite pores”, Langmuir 12, Cerca con Google

p. 1578, (1996). Cerca con Google

F. Kohler, M. Bohn, J. Fischer, R. Zimmermann, „The excess properties of nitric oxid Cerca con Google

mixtures“, Monatshefte für Chemie / Chemical Montly, 118, p. 169, (1987). Cerca con Google

W. Kohn, L. J. Sham, “Self-Consistent Equations Including Exchange and Correlation Cerca con Google

Effects”, Physical Reviews, 140, p.1133, (1965). Cerca con Google

R. Kotdavala, A.O. Yazaydin, N. Kazantzis, R. W. Thompson, “A Molecular Simulation Cerca con Google

Approach to the Study of Adsorption of Hydrogen Cyanide and Methyl Ethyl Ketone in Cerca con Google

Silicalite, Mordenite and Zeolite Beta Structures”, Molecular Simulation, 33, p. 843, (2007). Cerca con Google

Multi-scale molecular modelling for environmental systems Paolo Cosoli Cerca con Google

References Cerca con Google

197 Cerca con Google

P. Kowalczyk, R. Holyst, “Efficient Adsorption of Super Greenhouse Gas Cerca con Google

(Tetrafluoromethane) in Carbon Nanotubes”, Environmental Science and Technology, 42, p. Cerca con Google

3821, (2008). Cerca con Google

J.D. Kubicki, S.E. Apitz, “Models of natural organic matter and interactions with organic Cerca con Google

contaminants”, Organic Geochemistry, 30, p. 911, (1999). Cerca con Google

M. Künz, P. Lavallée, “Anomalous diffusion is the rule in concentration – dependent Cerca con Google

diffusion properties“, Journal of Physics D: Applied Physics, 37, p. 5, (2004). Cerca con Google

T. S. C. Lawb, C. Chaoa, G. Y. W. Chanb, A. K. Y. Lawb, “Confined catalytic oxidation of Cerca con Google

volatile organic compounds by transition metal containing zeolites and ionizer”, Atmospheric Cerca con Google

Environment, 37, p. 5433, (2003). Cerca con Google

I. Langmuir, “The constitution and fundamental properties of solids and liquids, part I, Cerca con Google

solids”, Journal of the American Chemical Society, 38, p.2221, (1916). Cerca con Google

A.R. Leach, “Molecular Modelling: Principles and Application, 2nd ed.”, Prentice-Hall, Cerca con Google

Englewood Cliffs, NJ, (2001). Cerca con Google

M. Levy, “Universal variational functionals of electron densities, first-order density matrices, Cerca con Google

and natural spin-orbitals and solution of the v-representability problem”, Proceedings of the Cerca con Google

National Academic Science, U. S. A., 76, p. 6062, (1979). Cerca con Google

B. Li, F. Pan, Z. Fang, L. Liu, Z. Jiang, “Molecular Dynamics Simulation of Diffusion Cerca con Google

Behavior of Benzene/Water in PDMS-Calix[4]arene Hybrid Pervaporation Membranes”, Cerca con Google

Industrial Engineering Chemical Research, ASAP, (2008). Cerca con Google

W. Ling, J. Xu, Y. Gao, “Dissolved organic matter enhances the sorption of atrazine by soil”, Cerca con Google

Biology and Fertility of Soils, 42, p. 418, (2006). Cerca con Google

M. Lisal, J.K. Brennan, W.R. Smith, F.R. Siperstein, “Dual control cell reaction ensemble Cerca con Google

molecular dynamics: a method for simulations of reactions and adsorption in porous Cerca con Google

materials”, Journal of Chemical Physics, 121, p. 159, (2004a). Cerca con Google

M. Lísal, K. Aim, M. Mecke, J. Fischer, “Revised equation of state for two-center Lennard- Cerca con Google

Jones fluids”, International Journal of Thermophysics, 25, p. 159, (2004). Cerca con Google

Multi-scale molecular modelling for environmental systems Paolo Cosoli Cerca con Google

References Cerca con Google

198 Cerca con Google

M. Lísal, J.K. Brennan, W.R. Smith, “Effects of confinement on chemical reaction Cerca con Google

equilibrium in naoporous materials”, Journal of Chemical Physics, 124, p. 743, (2006) Cerca con Google

Y. Liu, Q. Wang, L. Lu, ”Transport properties and distribution of water molecules confined in Cerca con Google

hydrophobic nanopores and nanoslits”, Langmuir 20, p. 6921, (2004). Cerca con Google

J-C. Liu, P.A. Monson, “Molecular Modeling of Adsorption in Activated Carbon: Cerca con Google

Comparison of Monte Carlo Simulations with Experiment”, Adsorption, 11, p. 5, (2005). Cerca con Google

P. A. Lock, N. T. Skipper, “Computer simulation of the structure and dynamics of phenol in Cerca con Google

sodium montmorillonite hydrates”, European Journal of Soil Science, 58, p. 958, (2007). Cerca con Google

W. Loewenstein, “The distribution of aluminium in the tetrahedra of silicates and Cerca con Google

aluminates”, American Mineralogist, 39, p. 92, (1954). Cerca con Google

J. Luo, J. Farrel, “Examination of Hydrophobic Contaminant Adsorption in Mineral Cerca con Google

Micropores with Grand Canonical Monte Carlo Simulations”, Environmental Science and Cerca con Google

Technology, 37, p. 1775, (2003). Cerca con Google

M.B.M. Lupe, “Molecular Atomistic Simulations of Clay Swelling in Water Dispersions”, Cerca con Google

Molecular Engineering, 7, p. 367, (1997). Cerca con Google

H. R. Lusti, I. A. Karmilov, A. A. Gusev, Effect of Particle Agglomeration on the Elastic Cerca con Google

Properties of Filled Polymers, Soft Materials, 1, p. 115-120, (2003). Cerca con Google

U. Marchaim, “Biogas Technology as an Environmental solution to Pollution”, Bull. FAO Cerca con Google

Agric. Services, Rome, Italy, 1992. Cerca con Google

J. E. Mark, “Physical Properties of Polymers Handbook”, American Institute of Physics, Cerca con Google

Woodbury, NY, 1997. Cerca con Google

Matsim, 2003, available from: http://www.matsim.com Vai! Cerca con Google

Mattice WL, Suter UW, “Conformational Theory of Large Molecules: the Rotational Isomeric Cerca con Google

State Model in Macromolecular Systems”, John Wiley & Sons, New York, USA, 1994. Cerca con Google

Multi-scale molecular modelling for environmental systems Paolo Cosoli Cerca con Google

References Cerca con Google

199 Cerca con Google

F. Maugé, A. Sahibed-Dine, M. Gaillard, M. Ziolek, “Modification of the Acidic Properties of Cerca con Google

NaY Zeolite by H2S Adsorption - An Infrared Study”, Journal of Catalysis, 207, p. 353, Cerca con Google

(2002). Cerca con Google

E. A. McGonigle, J. J. Liggat, R. A. Pethrick, S. D. Jenkins, J. H. Daly, D. Hayward, Cerca con Google

“Permeability of N2, Ar, He, O2 and CO2 through biaxially oriented polyester films: Cerca con Google

dependence on free volume”, Polymer, 42, p. 2413, (2001). Cerca con Google

S.C. McGrother, K.E. Gubbins, “Constant pressure Gibbs ensemble Monte Carlo simulations Cerca con Google

of adsorption into narrow pores”, Molecular Physics, 97, p. 955, (1999). Cerca con Google

R. M. Medina, D. Likhatchev, L. Alexandrova, A. Sánchez-Solís, O. Manero, “Mechanisms Cerca con Google

and kinetics of transesterification in poly(ethylene terephthalate) and poly(ethylene 2,6 – Cerca con Google

naphthalene dicarboxylate) polymer blends”, Polymer, 45, p. 8517, (2004). Cerca con Google

H. Meirovitch, “Computer simulation of self-avoiding walks: Testing the scanning methods”, Cerca con Google

Journal of Chemical Physics, 79, p. 502, (1983). Cerca con Google

N. Metropolis, A. W. Rosenbluth, M. N. Rosenbluth, A. H. Teller, E. Teller, “Equation of Cerca con Google

state calculations by fast computing machines”, Journal of Chemical Physics, 21, p. 1087, Cerca con Google

(1953). Cerca con Google

T. H. Milby, R. C. Baselt; “Hydrogen Sulfide Poisoning: Clarification of Some Controversial Cerca con Google

Issues”, American Journal of Industrial Medicine, 35, p. 192, (1999). Cerca con Google

R. Millini, “Application of modeling in zeolite science”, Catalysis Today, 41, p.41, (1998). Cerca con Google

V. Milman, M.C. Warren, “Elastic properties of TiB2 and MgB”, Journsl of Physics: Cerca con Google

Condensed Matter, 13, p. 5585, (2001). Cerca con Google

B. Minofar, L. Vrbka, M. Mucha, P. Jungwirth, “Interior and Interfacial Aqueous Solvation of Cerca con Google

Benzene Dicarboxylate Dianions and Their Methylated Analogues: A Combined Molecular Cerca con Google

Dynamics and Photoelectron Spectroscopy Study”, The Journal of Physical Chemistry A, Cerca con Google

109, N. 23, p. 5042, (2005). Cerca con Google

F. Müller-Plathe, “Scale-Hopping in Computer Simulations of Polymers”, Philosophical Cerca con Google

Magazine, 1, N. 1, p. 1, (2003). Cerca con Google

Multi-scale molecular modelling for environmental systems Paolo Cosoli Cerca con Google

References Cerca con Google

200 Cerca con Google

S. Murad, J. Lin, “Using Thin Zeolite Membranes and External Electric Fields To Separate Cerca con Google

Supercritical Aqueous Electrolyte Solutions”, Industrial Engineering Chemical Research, 41, Cerca con Google

p. 1076, (2002). Cerca con Google

S. Murad, K. Oder, J. Lin, “Molecular Simulation of Osmosis, Reverse Osmosis, and Electro- Cerca con Google

Osmosis in Aqueous and Methanolic Electrolyte Solutions”, Molecular Physics, 95, p. 401, Cerca con Google

(1998). Cerca con Google

A.L. Myers, J.M. Prausnitz, “Thermodynamics of Mixed-Gas Adsorption”, AIChE Journal, Cerca con Google

11, p.121, (1965). Cerca con Google

M. Nakano, K. Kawamura, Y. Ichikawa, “Local structural information of Cs in smectite Cerca con Google

hydrates by means of an EXAFS study and molecular dynamics simulations“, Applied Clay Cerca con Google

Science, 23, p.15, (2003). Cerca con Google

R. Nagumo, H. Takaba, S. Suzuki, S. Nakao, “Estimation of inorganic gas permeability Cerca con Google

through an MFI-type silicalite membrane by a molecular simulation technique combined with Cerca con Google

permeation theory “, Microporous and Mesoporous Materials 48, p. 247, (2001). Cerca con Google

Nanoclay, available at: http://www.nanoclay.com Vai! Cerca con Google

National Center for Computational Toxicology (NCCT) of EPA (2008), available from: Cerca con Google

http://www.epa.gov/comptox/comptoxfactsheet.html Vai! Cerca con Google

I. Nezbeda, J. Kolafa, ”The use of control quantities in computer simulation experiments: Cerca con Google

application to the exp-6potential fluid”, Molecular Simulation, 14, p. 153, (1995). Cerca con Google

K. Nieszporek, “Application of the vacancy solution theory to describe the enthalpic effects Cerca con Google

accompanying mixed-gas adsorption”, Langmuir 22, p.963, (2006). Cerca con Google

S. Nishimura, M. Yoda, “Removal of hydrogen sulphide from an anaerobic biogas using a Cerca con Google

bioscrubber”, Water, Science & Technology, 36, p. 349, (1997). Cerca con Google

T. Nitta, T. Shigetomi, M. Kuro-oka, T. Katayama, “An adsorption isotherm of multi-site Cerca con Google

occupancy model for homogeneous surface”, Journal of Chemical Engineering of Japan, 17, Cerca con Google

p. 39, (1984). Cerca con Google

Multi-scale molecular modelling for environmental systems Paolo Cosoli Cerca con Google

References Cerca con Google

201 Cerca con Google

OCTA (Integrated simulation system), (2007), available from: http://octa.jp/index.html Vai! Cerca con Google

A. Okada, A. Usuki, “Twenty years of polymer-clay nanocomposites”, Macromolecular Cerca con Google

Materials and Engineering, 291, p. 1449, (2006). Cerca con Google

E. Papa, J. Dearden, P. Gramatica, “Linear QSAR regression models for the prediction of Cerca con Google

bioconcentration factors by physicochemical properties and structural theoretical molecular Cerca con Google

descriptors”, Chemosphere, 67, p. 351, (2007). Cerca con Google

J.-H. Park, Y. Feng, J. Pingsheng, T. C. Voice, S. A. Boyd, “Assessment of Bioavailability of Cerca con Google

Soil-Sorbed Atrazine”, Applied and Environmental Microbiology, 69, p. 3288, (2003). Cerca con Google

T. D. Patcheak, S. A. Jabarin, “Effects of molecular weight on phase structure of Cerca con Google

poly(ethylene terephthalate)/poly(ethylene 2,6 – naphthalate) blends”, Polymer, 42, p. 8975, Cerca con Google

(2001). Cerca con Google

J.B. Pedley, Thermodynamical Data and Structures of Organic Compounds, TRC Data Series, Cerca con Google

Thermodynamic Research Center, College Station, TX, 1994. Cerca con Google

J. Pikunic, C. Clinard, N. Cohaut, K.E. Gubbins, J.-M. Guet, R.J.-M. Pellenq, I. Rannou, J.-N. Cerca con Google

Rouzaud, “Structural modeling of porous carbons: constrained reverse Monte Carlo method”, Cerca con Google

Langmuir, 19, p. 8565, (2003). Cerca con Google

J. Pires, A. Carvalho, M. B. Carvalho, M.B, “Adsorption of volatile organic compounds in Y Cerca con Google

zeolites and pillared clays”, Microporous and Mesoporous Materials, 43, p.277, (2001). Cerca con Google

J. E. Rae, C. S. Cooper, A. Parker, A. Peters, “Pesticide sorption onto aquifer sediments”, Cerca con Google

Journal of Geochemical Exploration, 64, p. 263, (1998). Cerca con Google

M. B. Rao, S. Sircair, “Thermodynamic Consistency for Binary Gas Adsorption Equilibria”, Cerca con Google

Langmuir 1999, 15, 7258. Cerca con Google

M.H.M. Reis, H.P.M. de Oliveira, T.D.Z. Atvars, L.F.S. Mascolo, M.R. Wolf-Maciel, Cerca con Google

“Density functional theory applied to thermochemical calculation for phenol reactions”, Fluid Cerca con Google

Phase Equilibria, 228-229, p.459, (2005). Cerca con Google

Multi-scale molecular modelling for environmental systems Paolo Cosoli Cerca con Google

References Cerca con Google

202 Cerca con Google

M.J. Sanborn, R.Q. Snurr, “Predicting membrane flux of CH4 and CF4 mixtures in Faujasite Cerca con Google

from molecular simulations“, AIChE Journal 47, p. 2032, (2001). Cerca con Google

S.I. Sandler, S-T. Lin, A.K. Sum, “The use of quantum chemistry to predict phase behavior Cerca con Google

for environmental and process engineering”, Fluid Phase Equilibria, 194 – 197, p.61, (2002). Cerca con Google

E. Santiso, K.E. Gubbins, “Multi-scale molecular modeling of chemical reactivity”, Cerca con Google

Molecular Simulation, 30, p. 699, (2004). Cerca con Google

G. Sastre, C.R.A. Catlow, A. Corma, “Influence of the intermolecular interactions on the Cerca con Google

mobility of heptane in the supercages of MCM 22 zeolite”, Journal of Physical Chemistry B, Cerca con Google

106, p. 956, (2002). Cerca con Google

G. Sastre, A. Corma, ”Ordinary diffusion and single file diffusion in zeolites with Cerca con Google

monodimensional channels. Benzene and n-butane in ITQ-4 and L zeolites”, Topics in Cerca con Google

Catalysis 24, Nos. 1–4, p.7, (2003). Cerca con Google

S.M. Shevchenko, G.W. Bailey, “Non-bonded organo-mineral interaction and sorption of Cerca con Google

organic compounds at soil surfaces: a model approach”, Journal of molecular Structure Cerca con Google

(Theochem), 422, p. 259, (1998). Cerca con Google

Y. Shi, S. A. Jabarin, Transesterification reaction kinetics of poly(ethylene Cerca con Google

terephthalate)/poly(ethylene 2,6 – naphthalate) blends, Journal of Applied Polymer Science, Cerca con Google

80, p. 2422, (2001). Cerca con Google

W. Shinoda, M. Mikami, T. Baba, M. Hato, “Dynamics of a highly branched lipid 416 Cerca con Google

bilayer: a molecular dynamics study”, Chemical Physics Letters, 390, p. 35, (2004). Cerca con Google

H.-R. Shulten, “The three-dimensional structure of soil organo-mineral complexes studied by Cerca con Google

analytical pyrolysis”, Journal of Analytical and Applied Pyrolysis, 32, 111-126, (1995). Cerca con Google

J.I. Siepmann, and D. Frenkel, “Configurational-bias Monte Carlo - A new sampling scheme Cerca con Google

for flexible chains”, Molecular Physics, 75, p. 59, (1992). Cerca con Google

R. Sips, “Structure of a Catalyst Surface”, Journal of Chemical Physics, 16, p. 490, (1948). Cerca con Google

Multi-scale molecular modelling for environmental systems Paolo Cosoli Cerca con Google

References Cerca con Google

203 Cerca con Google

S. Sircair, T.C. Golden, and M.B. Rao, “Activated carbon for gas separation and storage”, Cerca con Google

Carbon, 34, No 1, p. 1, (1996). Cerca con Google

S. Sircar, “Publications on Adsorption Science and Technology”, Adsorption, 6, p. 359, Cerca con Google

(2000). Cerca con Google

R. V. Siriwardane, M.-S. Shen, E. P. Fisher, J. A. Poston, “Adsorption of CO2 on Molecular Cerca con Google

Sieves and Activated Carbon”, Energy & Fuels, 15, p. 279, (2001). Cerca con Google

A.I. Skoulidas, D.S. Sholl, “Direct Tests of the Darken Approximation for Molecular Cerca con Google

Diffusion in Zeolites Using Equilibrium Molecular Dynamics”, Journal of Physical Chemistry Cerca con Google

B, 105, p.3151, (2001). Cerca con Google

K. L. Smalling, C. M. Aellion, “Distribution of atrazine into three chemical fractions: impact Cerca con Google

of sediment depth and organic carbon content”, Environmental Toxicology and Chemistry, Cerca con Google

23, p. 1164, (2004). Cerca con Google

W.R. Smith, R.W. Missen, “Chemical Reaction Equilibrium Analysis: Theory and Cerca con Google

Algorithms”, ed. Wiley – Interscience, New York, 1982; reprinted with corrections, Krieger Cerca con Google

Publishing, Malabar, FLA, 1991. Cerca con Google

M.K. Song, K.T. No, “Molecular simulation of hydrogen adsorption in organic zeolite”, Cerca con Google

Catalysis Today, 120, Nos. 3-4, p.374, (2007). Cerca con Google

L. Song, Z.-L. Sun, H.-Y. Ban, M. Dai, L.V.C. Rees, “Benzene Adsorption in Microporous Cerca con Google

Materials”, Adsorption, 11, p. 325, (2005),. Cerca con Google

R.E. Speece, “Anaerobic biotechnology for industrial wastewaters”, ed. Archae Press, Cerca con Google

Nashville, Tennessee, U.S.A, 1996. Cerca con Google

H.A. Stretz, D.R. Paul, P.E. Cassidy, “Poly(styrene-co-acrylonitrile)/montmorillonite Cerca con Google

organoclay mixtures: a model system for ABS nanocomposites“, Polymer 46, p. 3818, (2005). Cerca con Google

H. Sun, “COMPASS: an ab initio force-field optimized for condensed-phase applications - Cerca con Google

Overview with details on alkane and benzene compounds”, Journal of Physical Chemistry B, Cerca con Google

102, p. 7338, (1998). Cerca con Google

Multi-scale molecular modelling for environmental systems Paolo Cosoli Cerca con Google

References Cerca con Google

204 Cerca con Google

R. Sutton, G. Sposito, “Molecular simulation of humic substance–Ca-montmorillonite Cerca con Google

complexes”, Geochimica and Cosmochimica Acta, 70, p. 3566, (2006). Cerca con Google

S. Suwanayuen, R. P. Danner, “A Gas Adsorption Isotherm Equation Based on Vacancy Cerca con Google

Solution Theory”, AIChE Journal, 26, p.68, (1980a). Cerca con Google

S. Suwanayuen, R. P. Danner, “Vacancy Solution Theory of Adsorption from Gas Mixture”, Cerca con Google

AIChE Journal, 26, p.76, (1980b). Cerca con Google

G. Tanaka, L. A. Goettler, “Predicting the binding energy for nylon 6,6/clay nanocomposites Cerca con Google

by molecular modeling“, Polymer 43, p. 541, (2002). Cerca con Google

C.M. Tenney, C.M. Lastoskie, “Molecular simulation of carbon dioxide adsorption in Cerca con Google

chemically and structurally heterogeneous porous carbons”, Environmental Progress, 25, p. Cerca con Google

243, (2006). Cerca con Google

B. Teppen, C-H. Yu, D.M. Miller, L. Schäfer, ”Molecular Dynamics Simulations of Sorption Cerca con Google

of Organic Compounds at the Clay Mineral / Aqueous Solution Interface”, Journal of Cerca con Google

Computational Chemistry, 19, N. 2, p. 144, (1998). Cerca con Google

SS. R. Tharmapuram, S. A. Jabarin, “Processing characteristics of PET/PEN blends, part I: Cerca con Google

Extrusion and transesterification reaction kinetics”, Advances in Polymer Technology, 22, p. Cerca con Google

137, (2003). Cerca con Google

D. N. Theodorou, U. W. Suter, “Detailed molecular structure of a vinyl polymer glass”, 18, Cerca con Google

N.7, p. 1467, (1985). Cerca con Google

D. N. Theodorou, U. W. Suter, “Atomistic modelling of mechanical properties of polymeric Cerca con Google

glasses”, Macromolecules, 18, p. 1467, (1985). Cerca con Google

K.T. Thomson, K.E. Gubbins, “Modeling Structural Morphology of Microporous Carbons by Cerca con Google

Reverse Monte Carlo”, Langmuir, 16, p. 5761, (2000). Cerca con Google

C. Tong, M. Blanco, W.A.III Goddard, J.H. Seinfeld, “Thermodynamic Properties of Cerca con Google

Multifunctional Oxygenates in Atmospheric Aerosols from Quantum Mechanics and Cerca con Google

Molecular Dynamics: Dicarboxylic Acids”, Environmental Science and Technology, 38, Cerca con Google

N.14, pag. 3941, (2004). Cerca con Google

Multi-scale molecular modelling for environmental systems Paolo Cosoli Cerca con Google

References Cerca con Google

205 Cerca con Google

R. Toth, A. Coslanich, M. Ferrone, M. Fermeglia, S. Pricl, S. Miertus, E. Chiellini, Cerca con Google

“Computer simulation of polypropylene/organoclay nanocomposites: characterization of Cerca con Google

atomic scale structure and prediction of binding energy”, Polymer 45, p. 8075, (2004). Cerca con Google

R. Toth, M. Ferrone, S. Miertus, E. Chiellini, M. Fermeglia, S. Pricl, “Structure and Cerca con Google

energetics of biocompatible polymer nanocomposite systems: a molecular dynamics study”, Cerca con Google

Biomacromolecules, 7, p. 1714, (2006). Cerca con Google

C.H. Turner, J.K. Johnson, K.E. Gubbins, “Effect of confinement on chemical reaction Cerca con Google

equilibria: the reactions 2NO↔NO2 and N2 + 3 H2 ↔ 2NH3”, Journal of Chemical Physics, Cerca con Google

114, p. 1851, (2001). Cerca con Google

C. H. Turner, J. K. Brennan, M. Lisal, W. R. Smith, J. K. Johnson, K. E. Gubbins, Cerca con Google

“Simulation of chemical reaction equilibria by the reaction ensemble Monte Carlo Method: a Cerca con Google

review”, Molecular Simulation, 34 (2), p. 119, (2008). Cerca con Google

L.A. Utracki, “Clay-Containing Polymer Nanocomposites”, Rapra Technology Ltd, Cerca con Google

Shawbury, Shrewsbury, Shropshire, UK, 2004. Cerca con Google

P.K. Valavala, G.M. Odegard, “Modeling techniques for determination of mechanical Cerca con Google

properties of polymer nanocomposites”, Reviews of Advanced Materials Science, 9, p.34, Cerca con Google

(2005). Cerca con Google

A.C.T. van Duin, S.R. Larter, “Molecular dynamics investigation into the adsorption of Cerca con Google

organic compounds on kaolinite surfaces”, Organic Geochemistry, 32, p. 143, (2001). Cerca con Google

D. W. Van Krevelen, “Properties of Polymers”, 3rd Edition, Elsevier B.V., Amsterdam, The Cerca con Google

Netherlands, 1990. Cerca con Google

N. M. van Straalen, “Assessment of soil contamination – a functional perspective”, Cerca con Google

Biodegradation 13, p. 41, (2002). Cerca con Google

L. Verlet, “Computer Experiments on Classical Fluids. I. Thermodynamic Properties od Cerca con Google

Lennard-Jones Molecules”, Physical Reviews, 159, p. 98, (1967). Cerca con Google

U. von Barth, l. Hedin, “A local exchange-correlation potential for the spin polarized case: I”, Cerca con Google

Journal of Physics C: Solid State Physics, 5, p. 1629, (1972). Cerca con Google

Multi-scale molecular modelling for environmental systems Paolo Cosoli Cerca con Google

References Cerca con Google

206 Cerca con Google

T. Vuong, P.A. Monson, “Monte Carlo Simulations of Adsorbed Solutions in Heterogeneous Cerca con Google

Porous Materials”, Adsorption, 5, p. 295, (1999). Cerca con Google

S. Wang, Y. Hu, F. You, L. Song, Z. Chen, W. Fan, “Self-assembly of Cerca con Google

polycarbonate/acrylonitrile-butadiene-styrene/montmorillonite nanocomposites” Journal of Cerca con Google

Applied Polymer Science, 90, p. 1445, (2003). Cerca con Google

D. Wang, A. Sakoda, M. Suzuki, “ Effects of Surface Oxygen of Activated Carbon on Cerca con Google

Alkaloid Adsorption: A Molecular Dynamics Simulation Study”, Adsorption, 5, p. 97, (1999). Cerca con Google

Waste on Line (2008), available from: Cerca con Google

http://www.wasteonline.org.uk/resources/InformationSheets/Plastics.htm Vai! Cerca con Google

K. Watanabe, N. Austin, and M. R. Stapleton, “Investigation of the air separation properties Cerca con Google

of zeolites types A, X, and Y by Monte Carlo simulations”, Molecular Simulation, 15, p.197, Cerca con Google

(1995). Cerca con Google

Wikipedia (2008a), available from: http://en.wikipedia.org/wiki/Moore's_law Vai! Cerca con Google

G. Wu, J. A. Cuculo, “Structure and morphology of PET/PEN polymer blends“, Polymer, 40, Cerca con Google

p. 1011, (1999). Cerca con Google

Q. Wu, L. Zhou, J. Wu, and Y. Zhou, “Adsorption Equilibrium of the Mixture CH4 + N2 + H2 Cerca con Google

on Activated Carbon”, Journal of Chemical Engineering Data, 50, p. 635, (2005). Cerca con Google

Wuppertal Institut, “End-of-life regulation in Germany and Europe – problems and Cerca con Google

perspectives”, discussion paper of the project “Autoteille per Mausklick”, (2001), available Cerca con Google

from: Cerca con Google

http://www.wupperinst.org/Publikationen/WP/WP113.pdf#search=%22motor%20cars%20pla Vai! Cerca con Google

stic%22 Cerca con Google

A.O. Yazaydin, R.W. Thompson, “Molecular Simulation of the Adsorption of MTBE in Cerca con Google

Silicalite, Mordenite, and Zeolite Beta”, The Journal of Physical Chemistry B, 110, p. 14458, Cerca con Google

(2006). Cerca con Google

Y.F. Yin, T. Mays, B. McEnaney, “Molecular Simulations of Hydrogen Storage in Carbon Cerca con Google

Nanotube Arrays”, Langmuir, 16, N. 26, p. 10521, (2000). Cerca con Google

Multi-scale molecular modelling for environmental systems Paolo Cosoli Cerca con Google

References Cerca con Google

207 Cerca con Google

K. H. Yoon, S. C. Lee, I. H. Park, H. M. Lee, O. O. Park, T. W. Son, “The change of the Cerca con Google

molecular weight of poly(ethylene 2,6 – naphthalate) and poly(ethylene terephthalate) blend Cerca con Google

with reaction time”, Polymer, 38, p. 6079, (1997). Cerca con Google

D. M. Young, A. D. Crowell, “Physical Adsorption of Gases”, Butterworths ed., London, Cerca con Google

1962. Cerca con Google

H. Y. Young, K. Yang, W. H. Young, K. Seff, “Crystal structure of a hydrogen sulfide Cerca con Google

sorption complex of zeolite LTA”, Zeolites, 17, p. 495, (1996). Cerca con Google

C.H. Yu, S.Q. Newton, M.A. Norman, L. Schäfer, D.M. Miller, “Molecular Dynamics Cerca con Google

Simulations of Adsorption of Organic Compounds at the Clay Mineral/Aqueous Solution Cerca con Google

Interface”, Structural Chemistry, 14, N. 2, p. 175, (2002). Cerca con Google

C.H. Yu, M.A. Norman, S.Q. Newton, D.M. Miller, B.J. Teppen, L. Schäfer, “Molecular Cerca con Google

dynamics simulations of the adsorption of proteins on clay mineral surfaces”, Journal of Cerca con Google

Molecular Structure, 556, p. 93, (2000). Cerca con Google

Y. Yu, B.-J. Zhang, “Diffusion of methane in a mica slit pore: Molecular dynamics Cerca con Google

simulations and correlation models. Physics Letters A, 364, p. 313, (2007). Cerca con Google

X. S. Zhao, Q. Ma, G. Q. Lu, “VOC Removal: Comparison of MCM-41 with Hydrophobic Cerca con Google

Zeolites and Activated Carbon”, Energy & Fuels, 12, p. 1051, (1998). Cerca con Google

W. Zhu, J. M. van de Graaf, L. J. P. van den Brooke, F. Kapteijn, J. A. Moulijn, “TEOM: a Cerca con Google

unique technique for measuring adsorption properties. Light alkanes in silicalite-1”, Industrial Cerca con Google

& Chemical Engineering Research, 37, p. 1934, (1998). Cerca con Google

Our publications Cerca con Google

The following list represents the most important publications where the results of this thesis Cerca con Google

have been fully or partly presented by our group. Cerca con Google

Chapter 4, Paragraph 2: Fermeglia M., Cosoli P., Ferrone M., Piccarolo S., Mensitieri G., Cerca con Google

Pricl S., PET/PEN Blends of Industrial Interest as Barrier Materials. Part I. Many-Scale Cerca con Google

Molecular Modeling of PET/PEN Blends, Polymer, 47:5979-5989, 2006. Cerca con Google

Multi-scale molecular modelling for environmental systems Paolo Cosoli Cerca con Google

References Cerca con Google

208 Cerca con Google

Chapter 4, Paragraph 3: P.Cosoli, M. Fermeglia, M. Ferrone, P. Posocco, S. Pricl, G. Scocchi, Cerca con Google

“New materials from multiscale modelling procedures: properties prediction and Cerca con Google

customisation of polymeric nanocomposites”, I-Cheap-8, The eight International conference Cerca con Google

on Chemical & Processing engineering, Ischia, 2007. P. Cosoli, M. Fermeglia, M. Ferrone, S. Cerca con Google

Pricl, L. Toma, “Molecular simulation techniques for sustainable technology and Cerca con Google

environmental applications - general overview and case studies”, CISAP-3, 3° International Cerca con Google

conference on safety and environment in the process industry, Roma, 2008. P. Cosoli, G. Cerca con Google

Scocchi, S. Pricl, M. Fermeglia, “Many-scale molecular simulation for ABS-MMT Cerca con Google

nanocomposites: upgrading of industrial scraps”, Microporous and Mesoporous Materials, Cerca con Google

107, p.169, (2008). Cerca con Google

Chapter 5, Paragraph 2: P. Cosoli, M. Ferrone, S. Pricl, M. Fermeglia, “Grand Canonical Cerca con Google

Monte Carlo simulations for VOCs adsorption in non-polar zeolites”, International Journal of Cerca con Google

Environmental Technology and management, 7, p. 228, (2007). Cerca con Google

Chapter 5, Paragraph 3: P. Cosoli, M. Ferrone, S. Pricl, M. Fermeglia, “Hydrogen sulphide Cerca con Google

removal from biogas by zeolite adsorption-part I: GCMC simulations”, The Chemical Cerca con Google

Engineering Journal, 145, p.86, (2008). P. Cosoli, M. Ferrone, S. Pricl, M. Fermeglia, Cerca con Google

“Hydrogen sulphide removal from biogas by zeolite adsorption-part II: MD simulations”, The Cerca con Google

Chemical Engineering Journal, 145, p. 93, (2008). Cerca con Google

Chapter 5, Paragraph 4: P. Cosoli P., M. Fermeglia, M. Ferrone, “GCMC Simulations in Cerca con Google

Zeolite MFI and Activated Carbon for Benzene Removal from Exhaust Gaseous Streams”, Cerca con Google

Molecular Simulation, 34, p. 1231, (2008). Cerca con Google

Chapter 5, Paragraph 5: M. Lisal, P. Cosoli, W. R. Smith, S. K. Jain, and K. E. Gubbins, Cerca con Google

Molecular-level simulations of chemical reaction equilibrium for nitric oxide dimerization Cerca con Google

reaction in disordered nanoporous carbons, Fluid Phase Equilibria, 235, p. 18, 2008. Cerca con Google

Chapter 6, Paragraph 2: P. Cosoli, M. Fermeglia, M. Ferrone, “Molecular Simulation of Cerca con Google

Atrazine Adhesion and Diffusion in a Saturated Sand Model”, Journal of Soil and Sediment Cerca con Google

Contamination, under review. Cerca con Google

Download statistics

Solo per lo Staff dell Archivio: Modifica questo record