SELECTED PUBLICATIONS


Single Chain Mean Field Theory

 

A. Gezae Daful, J. Bonet Avalos, A.D. Mackie "Model shape transitions of micelles: spheres to cylinders and disks" Langmuir

 

 

A. Gezae Daful, V.A. Baulin, J. Bonet Avalos, A.D. Mackie "Acurate critical micelle concentrations from a microscopic surfactant model" Journal of Physical Chemistry B, 115 (2011) 3434

 

 

Z. A. Al-Anber, J. Bonet Avalos, A. D. Mackie, "Prediction of the critical micelle concentration in a lattice model for amphiphiles using the Single Chain Mean Field Theory" Journal of Chemical Physics 122 (2005) 104910

 

Orrite S.D.; Mackie, A.D.; Bonet Avalos, J., "Comparison of the Importance Sampling Single Chain Mean Field Theory with Monte Carlo Simulation and Self Consistent Field Calculations for Polymer Adsorption onto a Flat Wall" Macromolecules 37 (2004), 1143

 

Orrite S.D.; Mackie, A.D.; Bonet Avalos, J., "Development of an Importance Sampling Single Chain Mean Field Theory for polymer adsorption onto a flat wall" Macromolecules 37 (2004), 1124

 

Al-Anber Z., Floriano, M.A., Bonet Ávalos, J.; Mackie, A.D. "Molecular modelling of micellar self-assembly in surfactant solutions: sphere to rod transition" Journal of Chemical Physics, 118 (2003) 3816.
 

 

Mackie, A.D.; Panagiotopoulos, A.Z.; Szleifer, I. "Aggregation behavior of a lattice model for amphiphiles" Langmuir 13 (1997) 5022.
 

 

 

 

Dissipative Particle Dynamics:

 

Mackie A.D., Bonet Avalos J., Navas V. " Dissipative Particle Dynamics with energy conservation: modelling of heat flow " Physical Chemistry Chemical Physics, 1 (1999) 2049
 

 

Bonet Avalos J., Mackie A.D. " Dynamic and transport properties of Dissipative Particle Dynamics with energy conservation" Journal of Chemical Physics, 111 (1999) 5267
 

 

Bonet Avalos J., Mackie A.D. "Dissipative Particle Dynamics with energy conservation" Europhysics Letters, 40 (1997) 141

 

 

Monte Carlo simulation of condensed phases

 

G.A. Orozco, C. Nieto-Draghi, A.D. Mackie, V. Lachet  "Transferable force-field for equilibrium and transport properties in Linear, Branched, and Bifunctional Amines I. Primary Amines" Journal of Physical Chemistry B 115 (2011) 14617

 

 

N. Ferrando, V. Lachet, J. Perez-Pellitero, A.D. Mackie, P. Malfreyt, A. Boutin "A transferable force-field to predict phase equillibria and surface tension of ethers and glycol ethers" Journal of Physical Chemistry B 115 (2011) 10654

 

J. Perez-Pellitero,E. Bourasseau, I. Demachyl, J. Ridard, P. Ungerer, A.D. Mackie "Anisotropic united-atoms (AUA) potential for alcohols" Journal of Physical Chemistry B 112 (2008) 9853

 

J. Perez-Pellitero, P. Ungerer, A.D. Mackie "Near critical coexistence for an AUA model for thiophenes" Oil & Gas Science and Technology - Revue de l'Institut Français du Pétrole 63 (2008) 277

 

J. Perez-Pellitero, P. Ungerer, A.D. Mackie "Effective critical point location: application to thiophenes" Molecular Simulation 33 (2007) 777

 

G. Galliero, C. Nieto-Draghi, C. Boned, J. Bonet Avalos, A. D. Mackie, A. Baylaucq and F. Montel "Molecular dynamics simulation of acid gas mixtures: A comparison between several approximations" Industrial & Engineering Chemistry Research 46 (2007) 5238

 

J. Perez-Pellitero, P. Ungerer, A.D. Mackie "An anisotropic united atoms (AUA) potential for thiophenes" Journal of Physical Chemistry B 111 (2007) 4460

 

C. Nieto-Draghi, T., de Bruin, J. Perez-Pellitero, J. Bonet Avalos and A.D. Mackie "Thermodynamic and transport properties of carbon dioxide from molecular simulation" Journal of Chemical Physics 126 (2007) 06450

 

J. Pérez-Pellitero, Philippe Ungerer, Gerassimos Orkoulas, A.D. Mackie "Critical point estimation of the Lennard-Jones pure fluid and binary mixtures" J. Chem. Phys. 125 (2006) 054515: 126 (2007) 079901

 

Y. Boutard, P.. Ungerer, J.M. Teuler, M.G. Ahunbay, S.F. Sabater, J. Pérez-Pellitero, A.D. Mackie, E. Bourasseau "Extension of the anisotropic united atoms intermolecular potential to amines, amides and alkanols. Application to the problems of the 2004 Fluid Simulation Challenge" Fluid Phase Equilibria 236 (2005) 25–41

 

J. Hernández-Cobos, H. Saint-Martin, A.D. Mackie, L.F. Vega, I. Ortega-Blake "Water liquid vapor equilibria predicted by refined ab-initio derived potentials" Journal of Chemical Physics 111 (2005) 044506

 

C. Nieto-Draghi, A. D. Mackie, J. Bonet Avalos, "Transport coefficients and dynamic properties of hydrogen sulfide from molecular simulation" Journal of Chemical Physics 123 (2005) 014505

 

Ahunbay M.G., Ungerer P.;  Teuler J.M.;  Contreras-Camacho R.O.; Mackie A.D., "Optimized Intermolecular Potential for Aromatic Hydrocarbons based on Anisotropic United Atoms: III. Polyaromatic and naphthenoaromatic hydrocarbons" Journal of Physical Chemistry B 109 (2005), 2970

 

Contreras-Camacho, R.O.; Ungerer, P.; Ahunbay M.G.; Lachet, V.; Perez-Pellitero, J.; Mackie, A.D., "Optimized Intermolecular Potential for Aromatic Hydrocarbons Based on Anisotropic United Atoms. 2. Alkylbenzenes and Styrene " Journal of Physical Chemistry B 108 (2004), 14115

 

Contreras-Camacho R.O.; Ungerer P.; Boutin A.; Mackie, A.D., "Optimized Intermolecular Potential for Aromatic Hydrocarbons Based on Anisotropic United Atoms. 1. Benzene" Journal of Physical Chemistry B 108 (2004), 14109

 

Hernandez-Cobos J., Mackie A.D., Vega L.F. " The hydrophobic hydration of methane as a function of temperature from histogram reweighting Monte Carlo simulations " Journal of Chemical Physics, 114 (2001) 7527
 

 

Mackie A.D., Hernandez-Cobos J., Vega L.F. " Predicting liquid-vapour equilibria for water using an ab-initio potential from histogram reweighting Monte Carlo simulations " Molecular simulation, 24 (2000) 63
 

 

Delhommelle J., Boutin A., Tavitian B., Mackie, A.D., Fuchs A.H. "Vapor-liquid coexistence curve of the united-atom and anisotropic united-atom force fields for alkane mixtures" Molecular Physics, 96 (1999) 1517
 

 

Mackie A.D., Hernandez-Cobos J., Vega L.F. " Liquid-vapour equilibria for an ab-initio model for water " Journal of Chemical Physics, 111 (1999) 2103
 

 

Mackie, A.D., Tavitian B., Boutin A. Fuchs A.H. "Vapor-liquid phase equilibrium predictions of methane-alkane mixtures by Monte Carlo simulation" Molecular Simulation, 19 (1997) 1

 

Nanostructured materials

 

A. Patti, A.D. Mackie, F.R. Siperstein,"Monte Carlo simulations of self-assembling hexagonal and cage-like bifunctional periodic mesoporous materials" Journal of Materials Chemistry 19 (2009) 7848

 

 

A. Patti, A.D. Mackie, V. Zelenak, F.R. Siperstein,"One-pot synthesis of amino functionalized mesoporous silica materials: using simulations to understnad transitions between different structures" Journal of Materials Chemistry 19 (2009) 724

 

A. Patti, F.R. Siperstein, A.D. Mackie "Phase Behavior of model Surfactants in the presence of hybrid particles" Journal of Physical Chemistry C 111 (2007) 16035

 

A. Patti, A.D. Mackie, F.R. Siperstein "Monte Carlo simulation of self-assembled ordered hybrid materials" Langmuir 23 (2007) 6771

 

F.R. Siperstein and A.D. Mackie "Phase behaviour of a model surfactant-solvent system at intermediate and high densities" Colloids and Surfaces A: Physicochemical and Engineering Aspects 270 (2005) 277
 

 

 

A. Patti, A.D. Mackie and F.R. Siperstein "Molecular simulation study on the structure of templated porous materials obtained from different inorganic precursors" Studies in Surface Science and Catalysis in press.
 

 

 

N. Chennamsetty, H. Bock, L.F. Scanu, F.R. Siperstein, and K.E. Gubbins "Cosurfactant and cosolvent effects on surfactant self-assembly in supercritical carbon dioxide" J. Chem. Phys. 2005, 122, 094710.
 

 

Siperstein F.R., Gubbins K.E. " Phase Separation and Liquid Crystal Self-Assembly in Surfactant-Inorganic-Solvent Systems " Langmuir, 19 (2003) 2049
 

 

Siperstein F.R., Gubbins K.E. " Influence of syntehsis conditions on surface heterogeneity of M41 type materials studied with lattice Monte Carlo " Studies in Surface Science and Catálisis, 144 (2002) 647
 

 

Siperstein F.R., Gubbins K.E. " Synthesis and Characterization of Templated Mesoporous Materials using Molecular Simulation " Molecular Simulation, 27 (2001) 339
 

 






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