PUBLICATIONS
Selected PDF files available.

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

 

 

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

 

 

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

 

 

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

 

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

 

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

 

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

 

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

 

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, P. Ungerer, G. Orkoulas, A.D. Mackie "Critical point estimation of the Lennard-Jones pure fluid and binary mixtures" Journal of Chemical Physics 125 (2006) 054515 : 126 (2007) 079901

 

F.R. Siperstein, A.D. Mackie "Phase behavior 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 160 (2006) 495

 

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

 

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

 

M. G. Ahunbay, P. Ungerer, J. M. Teuler, R. O. Contreras-Camacho, A. D. Mackie, "Optimized Intermolecular Potential for Aromatic Hydrocarbons based on Anisotropic United Atoms: 3. Polyaromatic and naphthenoaromatic hydrocarbons" Journal of Physical Chemistry B 109 (2005), 2970

 

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

 

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

 

S. D. Orrite, A. D. Mackie, J. Bonet Avalos, "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

 

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

 

Z. A. Al-Anber, J. Bonet Avalos, M. A. Floriano, A. D. Mackie, "Sphere-to-rod transitions of miceles in model nonionic surfactants solutions" Journal of Chemical Physics, 118 (2003), 3816.
 

 

J. Hernández Cobos, A. D. Mackie, L. F. Vega, "The Hydrophobic Hydration of Methane as a Function of Temperature from Histogram Reweighting Monte Carlo Simulations" Journal of Chemical Physics 114 (2001), 7527.
 

 

A.D. Mackie, J. Hernández-Cobos, L. F. Vega "Predicting Liquid-Vapour Equilibria for Water using an ab-initio Potential from Histogram Reweighting Monte Carlo Simulations" Molecular Simulation 24 (2000), 63.
 

 

A. D. Mackie, J. Bonet "Dynamic and transport properties of dissipative particle dynamics with energy conservation" Journal of Chemical Physics, 111 (1999), 5267.
 

 

A. D. Mackie, J. Bonet, V. Navas "Dissipative Particle Dynamics with Energy Conservation: Modelling of heat flow" Physical Chemistry Chemical Physics 1 (1999), 2039.
 

 

J. Delhommelle, A. Boutin, B. Tavitian, A.D. Mackie, A.H. Fuchs "Vapor-Liquid Coexistence Curve of the United-Atom and Anisotropic United-Atom force fields for Alkane Mixtures" Mol. Phys. 96 1517-1524 (1999).
 

 

A.D. Mackie, J. Hernández-Cobos, L.F. Vega, "Liquid Vapor Equilibria for an ab-initio Model for Water" Journal of Chemical Physics, 111 2103-2109 (1999).
 

 

J. Bonet Avalos, A.D. Mackie, "Dissipative particle dynamics with energy conservation" Europhysics Letters, 40 141-146 (1997).
 

 

A.D. Mackie, A.Z. Panagiotopoulos, I. Szleifer, "Aggregation behavior of a lattice model for amphiphiles" Langmuir, 13 5022-5031 (1997).
 

 

A.D. Mackie, B. Tavitian, A. Boutin, A.H. Fuchs, "Vapour-liquid phase equilibria predictions of methane-alkane mixtures by Monte Carlo simulation", Molecular Simulation, 19 1-15 (1997).
 

 

A.D. Mackie, K. Onur, A.Z. Panagiotopoulos, "Phase equilibria of a lattice model for an oil-water-amphiphile mixture", Journal of Chemical Physics, 104, 3718-3725 (1996).
 

 

A.D. Mackie, A.Z. Panagiotopoulos, S.K. Kumar, "Monte Carlo simulations of phase equilibria for a lattice homopolymer model", Journal of Chemical Physics, 102, 1014-1023 (1995).
 

 

A.D. Mackie, A.Z. Panagiotopoulos, D. Frenkel, S.K. Kumar, "Constant-pressure Monte Carlo simulations for lattice models", Europhysics Letters, 27 549-554 (1994).
 

 






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