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A. Gezae Daful, J. Bonet Avalos, A.D. Mackie "Model shape transitions of micelles: spheres to cylinders and disks" Langmuir
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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
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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
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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
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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
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| 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 |
PDF |
| 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 |
PDF |
| 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 |
PDF |
| 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 |
PDF |
| J. Perez-Pellitero, P. Ungerer,
A.D. Mackie "Effective critical point location: application to thiophenes"
Molecular Simulation 33 (2007) 777 |
PDF |
| 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 |
PDF |
| A. Patti, A.D. Mackie, F.R.
Siperstein "Monte Carlo simulation of self-assembled ordered hybrid
materials" Langmuir 23 (2007) 6771 |
PDF |
| J. Perez-Pellitero, P. Ungerer,
A.D. Mackie "An anisotropic united atoms (AUA) potential for thiophenes"
Journal of Physical Chemistry B 111 (2007) 4460 |
PDF |
| 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 |
PDF |
| 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
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PDF |
| 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 |
PDF |
| 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 |
PDF |
| 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 |
PDF |
| 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 |
PDF |
| 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 |
PDF |
| 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 |
PDF |
| 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 |
PDF |
| 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 |
PDF |
| 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 |
PDF
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| 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 |
PDF
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| 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 |
PDF
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| 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. |
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| 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. |
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| 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. |
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| A. D. Mackie, J. Bonet "Dynamic and transport properties of
dissipative particle dynamics with energy conservation" Journal of
Chemical Physics, 111 (1999), 5267. |
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| A. D. Mackie, J. Bonet, V. Navas "Dissipative Particle
Dynamics with Energy Conservation: Modelling of heat flow" Physical
Chemistry Chemical Physics 1 (1999), 2039. |
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| 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). |
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| 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). |
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| J. Bonet Avalos, A.D. Mackie, "Dissipative particle dynamics
with energy conservation" Europhysics Letters, 40 141-146 (1997).
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| A.D. Mackie, A.Z. Panagiotopoulos, I. Szleifer, "Aggregation
behavior of a lattice model for amphiphiles" Langmuir, 13 5022-5031
(1997). |
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| 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).
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| 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). |
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| 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). |
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| 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). |