| Single Chain Mean Field Theory | |
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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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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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| 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 |
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| 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 |
PDF |
| 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 |
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| 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. |
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| Mackie, A.D.; Panagiotopoulos, A.Z.; Szleifer, I. "Aggregation
behavior of a lattice model for amphiphiles" Langmuir 13 (1997)
5022. |
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| 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 |
PDF |
| Bonet Avalos J., Mackie A.D. " Dynamic and transport properties of
Dissipative Particle Dynamics with energy conservation" Journal of
Chemical Physics, 111 (1999) 5267 |
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| Bonet Avalos J., Mackie A.D. "Dissipative Particle Dynamics with
energy conservation" Europhysics Letters, 40 (1997) 141 | |
| Monte Carlo simulation of condensed phases | |
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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 | |
| 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 |
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| 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 |
| 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 |
| 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, 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
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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 |
| 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 |
PDF |
| 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 |
PDF |
| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| Nanostructured materials | |
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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 |
| 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 |
| A. Patti, A.D. Mackie, F.R.
Siperstein "Monte Carlo simulation of self-assembled ordered hybrid
materials" Langmuir 23 (2007) 6771 |
PDF |
| 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 |
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| 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. |
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| 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. |
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| Siperstein F.R., Gubbins K.E. " Phase Separation and Liquid Crystal
Self-Assembly in Surfactant-Inorganic-Solvent Systems " Langmuir, 19
(2003) 2049 |
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| 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 |
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| 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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