Anne BOUTIN

@article{Ferrando:2012,
title = {Transferable force field for carboxylate esters: Application to fatty acid methylic ester phase equilibria prediction},
author = {N Ferrando and V Lachet and A Boutin},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-84858302809&doi=10.1021%2fjp212060u&partnerID=40&md5=3e82c8d2cca389714a9a9ea07a29536d},
doi = {10.1021/jp212060u},
year = {2012},
date = {2012-01-01},
journal = {Journal of Physical Chemistry B},
volume = {116},
number = {10},
pages = {3239--3248},
abstract = {In this work, a new transferable united-atoms force field for carboxylate esters is proposed. All Lennard-Jones parameters are reused from previous parametrizations of the AUA4 force field, and only a unique set of partial electrostatic charges is introduced for the ester chemical function. Various short alkyl-chain esters (methyl acetate, ethyl acetate, methyl propionate, ethyl propionate) and two fatty acid methylic esters (methyl oleate and methyl palmitate) are studied. Using this new force field in Monte Carlo simulations, we show that various pure compound properties are accurately predicted: saturated liquid densities, vapor pressures, vaporization enthalpies, critical properties, liquid-vapor surface tensions. Furthermore, a good accuracy is also obtained in the prediction of binary mixture pressure-composition diagrams, without introducing empirical binary interaction parameters. This highlights the transferability of the proposed force field and gives the opportunity to simulate mixtures of industrial interest: a demonstration is performed through the simulation of the methyl oleate + methanol mixture involved in the purification sections of biodiesel production processes. © 2012 American Chemical Society.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}

@article{Bousquet:2012,
title = {Free energy landscapes for the thermodynamic understanding of adsorption-induced deformations and structural transitions in porous materials.},
author = {D Bousquet and F X Coudert and A Boutin},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-84871686442&doi=10.1063%2f1.4738776&partnerID=40&md5=cdb8fdb67b3674d0f4316aa3eedf2778},
doi = {10.1063/1.4738776},
year = {2012},
date = {2012-01-01},
journal = {The Journal of chemical physics},
volume = {137},
number = {4},
pages = {044118},
abstract = {Soft porous crystals are flexible metal-organic frameworks that respond to physical stimuli such as temperature, pressure, and gas adsorption by large changes in their structure and unit cell volume. While they have attracted a lot of interest, molecular simulation methods that directly couple adsorption and large structural deformations in an efficient manner are still lacking. We propose here a new Monte Carlo simulation method based on non-Boltzmann sampling in (guest loading, volume) space using the Wang-Landau algorithm, and show that it can be used to fully characterize the adsorption properties and the material's response to adsorption at thermodynamic equilibrium. We showcase this new method on a simple model of the MIL-53 family of breathing materials, demonstrating its potential and contrasting it with the pitfalls of direct, Boltzmann simulations. We furthermore propose an explanation for the hysteretic nature of adsorption in terms of free energy barriers between the two metastable host phases.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}

@article{Boutin:2012,
title = {Experiment and theory of low-pressure nitrogen adsorption in organic layers supported or grafted on inorganic adsorbents: Toward a tool to characterize surfaces of hybrid organic/inorganic systems},
author = {A Boutin and B Coasne and A H Fuchs and A Galarneau and F Di Renzo},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-84862835565&doi=10.1021%2fla301154e&partnerID=40&md5=3a034f5a33731da2d7164b5ca0e5f95f},
doi = {10.1021/la301154e},
year = {2012},
date = {2012-01-01},
journal = {Langmuir},
volume = {28},
number = {25},
pages = {9526--9534},
abstract = {We report experimental nitrogen adsorption isotherms of organics-coated silicas, which exhibit a low-pressure desorption branch that does not meet the adsorption branch upon emptying of the pores. To address the physical origin of such a hysteresis loop, we propose an equilibrium thermodynamic model that enables one to explain this phenomenon. The present model assumes that, upon adsorption, a small amount of nitrogen molecules penetrate within the organic layer and reach adsorption sites that are located on the inorganic surface, between the grafted or adsorbed organic molecules. The number of accessible adsorption sites thus varies with the increasing gas pressure, and then we assume that it stays constant upon desorption. Comparison with experimental data shows that our model captures the features of nitrogen adsorption on such hybrid organic/inorganic materials. In particular, in addition to predicting the shape of the adsorption isotherm, the model is able to estimate, with a reasonable number of adjustable parameters, the height of the low-pressure hysteresis loop and to assess in a qualitative fashion the local density of the organic chains at the surface of the material. © 2012 American Chemical Society.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}

@article{Jeffroy:2011a,
title = {Understanding the equilibrium ion exchange properties in faujasite zeolite from monte carlo simulations},
author = {M Jeffroy and A Boutin and A H Fuchs},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-84860722058&doi=10.1021%2fjp209067n&partnerID=40&md5=e52a61ce4343d99a530ef3f892d6b664},
doi = {10.1021/jp209067n},
year = {2011},
date = {2011-01-01},
journal = {Journal of Physical Chemistry B},
volume = {115},
number = {50},
pages = {15059--15066},
abstract = {We have adapted a grand ensemble Monte Carlo simulation method to directly compute, for the first time to our knowledge, univalent cation exchange isotherms in zeolites. The computed isotherms for the exchange of sodium in NaY faujasite by lithium, potassium, rubidium, and cesium ions, respectively, are in good agreement with the experimental ones. They display the three main types of behavior observed in zeolites, namely, a monotonous evolution of selectivity throughout the exchange process (Li+), a selectivity reversal (K +), and an incomplete exchange (Rb+ and Cs+). The initial stage of the cation exchange is shown to be dominated by the hydration energy of the cations in the external aqueous solution. The final part of the process is often dominated by the cation-framework and cation\'{c}ation interactions. A crossover between these two regimes explains the frequently observed reversal of selectivity phenomenon. The incomplete exchange observed in the case of Rb+ and Cs+ is shown to correspond to a blocked state of the system for highest accessible composition of the aqueous solution. This stable state is shown not to be linked to an inability of the cesium cations to cross the six-ring window in order to penetrate into the smallest cages. © 2011 American Chemical Society.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}

@article{Boutin:2011,
title = {Thermodynamic analysis of the breathing of amino-functionalized MIL-53(Al) upon CO2 adsorption},
author = {A Boutin and S Couck and F -X Coudert and P Serra-Crespo and J Gascon and F Kapteijn and A H Fuchs and J F M Denayer},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-78651351015&doi=10.1016%2fj.micromeso.2010.07.009&partnerID=40&md5=6c2d257fc4287c397854dfb2872ce7a2},
doi = {10.1016/j.micromeso.2010.07.009},
year = {2011},
date = {2011-01-01},
journal = {Microporous and Mesoporous Materials},
volume = {140},
number = {1-3},
pages = {108--113},
abstract = {Carbon dioxide gas adsorption in amino-functionalized MIL-53(Al) at various temperatures has been analysed in combination with temperature programmed XRD. Similarly to the regular MIL-53(Al) material, the so-called breathing phenomenon was shown to take place in the amino-MIL-53 upon adsorption of different molecules, i.e. the transition between a large-pore (lp) and a narrow-pore (np) structure. Using the osmotic thermodynamic model analysis, the temperature-loading phase diagram was derived. The overall diagram is similar to that for the regular MIL-53(Al), but a spectacular difference is the much larger stability domain of the np structure, which can be accounted for by the increased affinity for CO2 due to the presence of the amino groups in the pore space. © 2010 Elsevier Inc. All rights reserved.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}

@article{Jeffroy:2011,
title = {Evidence of a framework induced cation redistribution upon water adsorption in cobalt exchanged X faujasite zeolite: A joint experimental and simulation study},
author = {M Jeffroy and E Borissenko and A Boutin and A Di Lella and F Porcher and M Souhassou and C Lecomte and A H Fuchs},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-78149409114&doi=10.1016%2fj.micromeso.2010.09.031&partnerID=40&md5=9d159cd6e5f8cea006e81ff98ac1fa89},
doi = {10.1016/j.micromeso.2010.09.031},
year = {2011},
date = {2011-01-01},
journal = {Microporous and Mesoporous Materials},
volume = {138},
number = {1-3},
pages = {45--50},
abstract = {We report a joint XRD experiment and Monte Carlo simulation study on partially exchanged faujasite Na,Co-X. It reveals the impact of both framework relaxation and water uptake on cation location and redistribution in cobalt exchanged faujasite zeolite. The combination of molecular simulation in rigid frameworks and experimental measurements allows determining cation locations in partially exchanged zeolites, especially in the difficult case of hydrated sample. It also provides some insight into the ion-exchange mechanisms. © 2010 Elsevier Inc. All rights reserved.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}

@article{Ferrando:2011,
title = {A transferable force field to predict phase equilibria and surface tension of ethers and glycol ethers},
author = {N Ferrando and V Lachet and J P\'{e}rez-Pellitero and A D MacKie and P Malfreyt and A Boutin},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-80052552076&doi=10.1021%2fjp203278t&partnerID=40&md5=e0a9f884ae6571e97c42a596be0d48a3},
doi = {10.1021/jp203278t},
year = {2011},
date = {2011-01-01},
journal = {Journal of Physical Chemistry B},
volume = {115},
number = {36},
pages = {10654--10664},
abstract = {We propose a new transferable force field to simulate phase equilibrium and interfacial properties of systems involving ethers and glycol ethers. On the basis of the anisotropic united-atom force field, only one new group is introduced: the ether oxygen atom. The optimized Lennard-Jones (LJ) parameters of this atom are identical whatever the molecule simulated (linear ether, branched ether, cyclic ether, aromatic ether, diether, or glycol ether). Accurate predictions are achieved for pure compound saturated properties, critical properties, and surface tensions of the liquid-vapor interface, as well as for pressure-composition binary mixture diagrams. Multifunctional molecules (1,2-dimethoxyethane, 2-methoxyethanol, diethylene glycol) have also been studied using a recently proposed methodology for the calculation of the intramolecular electrostatic energy avoiding the use of additional empirical parameters. This new force field appears transferable for a wide variety of molecules and properties. It is furthermore worth noticing that binary mixtures have been simulated without introducing empirical binary parameters, highlighting also the transferability to mixtures. Hence, this new force field gives future opportunities to simulate complex systems of industrial interest involving molecules with ether functions. © 2011 American Chemical Society.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}

@article{Triguero:2011,
title = {Mechanism of breathing transitions in metal-organic frameworks},
author = {C Triguero and F -X Coudert and A Boutin and A H Fuchs and A V Neimark},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-80051916833&doi=10.1021%2fjz2008769&partnerID=40&md5=6e8b37a096b37d2dc624affb7d33e54b},
doi = {10.1021/jz2008769},
year = {2011},
date = {2011-01-01},
journal = {Journal of Physical Chemistry Letters},
volume = {2},
number = {16},
pages = {2033--2037},
abstract = {We present a multiscale physical mechanism and a stochastic model of breathing transitions, which represent adsorption-induced structural transformations between large-pore and narrow-pore conformations in bistable metal-organic frameworks, such as MIL-53. We show that due to interplay between host framework elasticity and guest molecule adsorption, these transformations on the level of the crystal occur via layer-by-layer shear. We construct a simple Hamiltonian that describes the physics of host-host and host-guest interactions and show that a respective Monte Carlo simulation model qualitatively reproduces the experimentally observed features of breathing transitions. © 2011 American Chemical Society.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}

@article{Ferrando:2010,
title = {Monte Carlo simulations of mixtures involving ketones and aldehydes by a direct bubble pressure calculation},
author = {N Ferrando and V Lachet and A Boutin},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-77954333214&doi=10.1021%2fjp1031724&partnerID=40&md5=d5824d10639066edaef99a7cadd6d49a},
doi = {10.1021/jp1031724},
year = {2010},
date = {2010-01-01},
journal = {Journal of Physical Chemistry B},
volume = {114},
number = {26},
pages = {8680--8688},
abstract = {Ketone and aldehyde molecules are involved in a large variety of industrial applications. Because they are mainly present mixed with other compounds, the prediction of phase equilibrium of mixtures involving these classes of molecules is of first interest particularly to design and optimize separation processes. The main goal of this work is to propose a transferable force field for ketones and aldehydes that allows accurate molecular simulations of not only pure compounds but also complex mixtures. The proposed force field is based on the anisotropic united-atoms AUA4 potential developed for hydrocarbons, and it introduces only one new atom, the carbonyl oxygen. The Lennard-Jones parameters of this oxygen atom have been adjusted on saturated thermodynamic properties of both acetone and acetaldehyde. To simulate mixtures, Monte Carlo simulations are carried out in a specific pseudoensemble which allows a direct calculation of the bubble pressure. For polar mixtures involved in this study, we show that this approach is an interesting alternative to classical calculations in the isothermal-isobaric Gibbs ensemble. The pressure-composition diagrams of polar + polar and polar + nonpolar binary mixtures are well reproduced. Mutual solubilities as well as azeotrope location, if present, are accurately predicted without any empirical binary interaction parameters or readjustment. Such result highlights the transferability of the proposed force field, which is an essential feature toward the simulation of complex oxygenated mixtures of industrial interest. © 2010 American Chemical Society.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}

@article{Coudert:2008,
title = {Water nanodroplets confined in zeolite pores},
author = {F -X Coudert and F Cailliez and R Vuilleumier and A H Fuchs and A Boutin},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-57449088628&doi=10.1039%2fb804992k&partnerID=40&md5=8bca46f18108fb666b9ab8ad60e3868f},
doi = {10.1039/b804992k},
year = {2008},
date = {2008-01-01},
journal = {Faraday Discussions},
volume = {141},
pages = {377--398},
abstract = {We provide a comprehensive depiction of the behaviour of a nanodroplet of ≃20 water molecules confined in the pores of a series of 3D-connected isostructural zeolites with varying acidity, by means of molecular simulations. Both grand canonical Monte Carlo simulations using classical interatomic forcefields and first-principles Car-Parrinello molecular dynamics were used in order to characterise the behaviour of confined water by computing a range of properties, from thermodynamic quantities to electronic properties such as dipole moment, including structural and dynamical information. From the thermodynamic point of view, we have identified the all-silica zeolite as hydrophobic, and the cationic zeolites as hydrophilic; the condensation transition in the first case was demonstrated to be of first order. Furthermore, in-depth analysis of the dynamical and electronic properties of water showed that water in the hydrophobic zeolite behaves as a nanodroplet trying to close its hydrogen-bond network onto itself, with a few short-lived dangling OH groups, while water in hydrophilic zeolites "opens up" to form weak hydrogen bonds with the zeolite oxygen atoms. Finally, the dipole moment of confined water is studied and the contributions of water self-polarisation and the zeolite electric field are discussed. © The Royal Society of Chemistry.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}

@article{Spezia:2004,
title = {Theoretical study of neutral dipolar atom in water: Structure, spectroscopy and formation of an excitonic state},
author = {R Spezia and F -X Coudert and A Boutin},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-12544257408&partnerID=40&md5=66cd0c199fa63dd264644288b5a115de},
year = {2004},
date = {2004-01-01},
journal = {Modern Physics Letters B},
volume = {18},
number = {26-27},
pages = {1327--1345},
abstract = {We review theoretical studies on the properties of solvated neutral dipolar atoms. The combination use of mixed quantum classical molecular simulations and analytical mean-field dipolar excitonic state theory allows the rationalization of the experimental observations in terms of physical macroscopic properties. A very good agreement is observed between experiments, theory and simulations on the spectroscopic behavior of silver in water. Molecular simulations also give thermodynamic and kinetic information on the reduction reaction of the cation that leads to the neutral atom in an excitonic state.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}