Article
Chemistry, Physical
Mi Tian, Matthew J. Lennox, Alexander J. O'Malley, Alexander J. Porter, Benjamin Kruener, Svemir Rudic, Timothy J. Mays, Tina Duren, Volker Presser, Lui R. Terry, Stephane Rols, Yanan Fang, Zhili Dong, Sebastien Rochat, Valeska P. Ting
Summary: Our study reveals that pore geometry has a significant impact on densification of confined H-2, while pore size remains the critical factor determining hydrogen storage capacities. Understanding the effects of pore geometry and size is essential for developing porous adsorbents tailored for maximizing H-2 storage capacities for sustainable energy applications.
Article
Multidisciplinary Sciences
Cillian Cockrell, Kostya Trachenko
Summary: This article presents the double universality observed in matter above the critical point, including the transition between liquid and gas states and its operation in various supercritical fluids. This research provides theoretical guidance for improved deployment of supercritical fluids in environmental applications.
Article
Chemistry, Physical
Miguel A. Gonzalez, Alberto Zaragoza, Charlotte I. Lynch, Mark S. P. Sansom, Chantal Valeriani
Summary: Water diffusion through membrane proteins is crucial for cellular function, driven by osmotic pressure. Aquaporins (AQPs) play a key role in enabling water permeation, allowing only water and small polar molecules to pass through. Different water models like TIP3P, OPC, and TIP4P/2005 can significantly affect the computed water dynamics and molecular behavior within biological nanopores.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Physics, Multidisciplinary
K. L. Galloway, E. G. Teich, X. G. Ma, Ch Kammer, I. R. Graham, N. C. Keim, C. Reina, D. J. Jerolmack, A. G. Yodh, P. E. Arratia
Summary: Predicting macroscopic yield in disordered solids is a fundamental challenge. By studying two-dimensional colloidal systems, a direct relation between excess entropy and energy dissipation is found, and a physically informed model connecting rheology to microstructure is established.
Article
Materials Science, Multidisciplinary
Dong Fan, Aydin Ozcan, Naseem A. Ramsahye, Dan Zhao, Guillaume Maurin, Rocio Semino
Summary: The study challenges the assumption that avoiding interfacial porosity is always necessary for high gas-separation performance in MOF/polymer mixed matrix membranes. By investigating the NUS-8/PIM-1 MMM, researchers found that microvoids at the interface can actually enhance CO2 interactions and improve selectivity, leading to a new solubility-driven separation mechanism. This discovery has the potential to change current paradigms and pave the way for more efficient gas separation membranes.
ACS MATERIALS LETTERS
(2021)
Article
Biology
Utsab R. Shrestha, Jeremy C. Smith, Loukas Petridis
Summary: The study demonstrates that enhancing the sampling using Hamiltonian replica exchange molecular simulation (HREMD) leads to accurate unbiased ensembles of intrinsically disordered proteins. Standard molecular simulation cannot reproduce small-angle scattering data as well as HREMD, highlighting the utility of the suggested approach.
COMMUNICATIONS BIOLOGY
(2021)
Article
Chemistry, Physical
Catherine Mollart, Bartosz Ciborowski, Abbie Trewin
Summary: This work presents the synthesis of a conjugated microporous polymer, CMP-1, at the mesoscale using a hybrid coarse-grained methodology. Although the coarse-grained approach results in lower density and surface area compared to the all-atom equivalent, it allows for a significant scale-up of simulation cell volume and an overall speed increase of 44%.
MOLECULAR SYSTEMS DESIGN & ENGINEERING
(2023)
Article
Multidisciplinary Sciences
Xinyue Wen, Tobias Foller, Xiaoheng Jin, Tiziana Musso, Priyank Kumar, Rakesh Joshi
Summary: Water transport through graphene oxide membranes is influenced by interactions between water molecules and impurities on the channel walls. Experimental results show that the slip length of nanochannels decay exponentially with the hydrated diameter of intercalated cations, confirming the governing role of interactions between water molecules and impurities on water transport.
NATURE COMMUNICATIONS
(2022)
Article
Biology
Aayush Gupta, Souvik Dey, Alan Hicks, Huan-Xiang Zhou
Summary: This study developed generative autoencoders that can learn from short molecular dynamics simulations and generate full conformational ensembles of intrinsically disordered proteins.
COMMUNICATIONS BIOLOGY
(2022)
Article
Chemistry, Medicinal
Junxi Mu, Zhengsong Pan, Hai-Feng Chen
Summary: The study found that the interaction of four solvent models (TIP3P, TIP4P-Ew, TIP4P-D, OPC) under ESFF1 can impact the simulation of the radius of gyration (R-g) for IDPs. A new solvent model, TIP4P-B, was developed based on the e parameter to improve the accuracy of R-g simulations. TIP4P-B showed better agreement with experimental observations for both folded proteins and IDPs, while maintaining the advantages of the ESFF1 force field for local structural properties.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2021)
Article
Chemistry, Physical
Denis Saric, Gabriela Guevara-Carrion, Jadran Vrabec
Summary: This study analyzes the thermophysical, transport, and structural properties of supercritical carbon dioxide (scCO(2)) and its seven binary mixtures through simulations and calculations. The results reveal the existence of a Widom line between the supercritical liquid- and gas-like regions and propose an empirical equation for predicting the Widom line.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Runxi Wang, Saikat Datta, Jun Li, Saad F. K. Al-Afnan, Livio Gibelli, Matthew K. Borg
Summary: This study uses high-fidelity molecular dynamics simulations to investigate the adsorption of methane in organic rock samples. A kinetic sorption model is proposed based on diffusive transport inside a nanopore, and it accurately describes the adsorption kinetics. The findings provide valuable insights for simulating gas transport in mesopores and macropores of shale reservoirs.
Article
Polymer Science
Jinghua Tan, Yufen Chen, Jie Huang, Linbing Jiang, Linfeng Fei, Wei Sun, Di Wu, Hailiang Zhang, Yiwu Liu
Summary: This study investigated the gas permeation performances of three 6FDA-based polyimides with different diamine units - 6FDA-DABA, 6FDA-ODA, and 6FDA-TFDB. The introduction of amide, ether, and -CF3 groups in the diamine units had an impact on the microstructure and gas transmission performance of polyimides. The research findings showed that the gas transport coefficient increased while the gas transport selectivity decreased with the change of diamine units.
JOURNAL OF POLYMER RESEARCH
(2023)
Article
Engineering, Environmental
Young-Kwon Park, Jeong-Myeong Ha, Shinyoung Oh, Jechan Lee
Summary: The study reviews the transfer hydrogenation method to upgrade bio-oil, focusing on the major factors affecting the process. It concludes by identifying future challenges and the requirements to make the transfer hydrogenation upgrading process commercially available.
CHEMICAL ENGINEERING JOURNAL
(2021)
Article
Chemistry, Physical
Vinaya Kumar Golla, Jigneshkumar Dahyabhai Prajapati, Ulrich Kleinekathoefer
Summary: A numerically efficient hybrid Brownian and molecular dynamics approach has been developed and evaluated for studying the translocation of antibiotics through the outer membrane of Gram-negative bacteria. Results suggest that this approach accurately reproduces experimental and simulation findings, making it a promising tool for screening new antibiotics.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2021)
Article
Chemistry, Physical
Julien Collell, Guillaume Galliero, Romain Vermorel, Philippe Ungerer, Marianna Yiannourakou, Francois Montel, Magali Pujol
JOURNAL OF PHYSICAL CHEMISTRY C
(2015)
Article
Engineering, Aerospace
Guillaume Galliero, Henri Bataller, Fabrizio Croccolo, Romain Vermorel, Pierre-Arnaud Artola, Bernard Rousseau, Velisa Vesovic, Mounir Bou-Ali, Jose M. Ortiz de Zarate, Shenghua Xu, Ke Zhang, Francois Montel
MICROGRAVITY SCIENCE AND TECHNOLOGY
(2016)
Article
Chemistry, Physical
Romain Vermorel, Fouad Oulebsir, Guillaume Galliero
JOURNAL OF CHEMICAL PHYSICS
(2017)
Article
Chemistry, Multidisciplinary
Fouad Oulebsir, Romain Vermorel, Guillaume Galliero
Article
Multidisciplinary Sciences
Guillaume Galliero, Henri Bataller, Jean-Patrick Bazile, Joseph Diaz, Fabrizio Croccolo, Hai Hoang, Romain Vermorel, Pierre-Arnaud Artola, Bernard Rousseau, Velisa Vesovic, M. Mounir Bou-Ali, Jose M. Ortiz de Zarate, Shenghua Xu, Ke Zhang, Francois Montel, Antonio Verga, Olivier Minster
Article
Mechanics
Gilles Pijaudier-Cabot, Romain Vermorel, Christelle Miqueu, Bruno Mendiboure
COMPTES RENDUS MECANIQUE
(2011)
Article
Mechanics
R. Vermorel, G. Pijaudier-Cabot
EUROPEAN JOURNAL OF MECHANICS A-SOLIDS
(2014)
Article
Physics, Multidisciplinary
Romain Vermorel, Nicolas Vandenberghe, Emmanuel Villermaux
PHYSICAL REVIEW LETTERS
(2010)
Article
Physics, Multidisciplinary
Nicolas Vandenberghe, Romain Vermorel, Emmanuel Villermaux
PHYSICAL REVIEW LETTERS
(2013)
Article
Chemistry, Physical
M. Braibanti, P. -A. Artola, P. Baaske, H. Bataller, J. -P. Bazile, M. M. Bou-Ali, D. S. Cannell, M. Carpineti, R. Cerbino, F. Croccolo, J. Diaz, A. Donev, A. Errarte, J. M. Ezquerro, A. Frutos-Pastor, Q. Galand, G. Galliero, Y. Gaponenko, L. Garcia-Fernandez, J. Gavalda, F. Giavazzi, M. Giglio, C. Giraudet, H. Hoang, E. Kufner, W. Koehler, E. Lapeira, A. Laveron-Simavilla, J. -C. Legros, I. Lizarraga, T. Lyubimova, S. Mazzoni, N. Melville, A. Mialdun, O. Minster, F. Montel, F. J. Molster, J. M. Ortiz de Zarate, J. Rodriguez, B. Rousseau, X. Ruiz, I. I. Ryzhkov, M. Schraml, V. Shevtsova, C. J. Takacs, T. Triller, S. Van Vaerenbergh, A. Vailati, A. Verga, R. Vermorel, V. Vesovic, V. Yasnou, S. Xu, D. Zapf, K. Zhang
EUROPEAN PHYSICAL JOURNAL E
(2019)
Article
Chemistry, Physical
Juncheng Guo, Guillaume Galliero, Romain Vermorel
Summary: This study examines gas permeation through two-dimensional membranes using equilibrium and non-equilibrium molecular dynamics simulations. It reveals that commonly used equilibrium simulation techniques can significantly overestimate the transport properties of the membrane and proposes a simple method to calculate the correct values without the need for non-equilibrium simulations. Additionally, an analytical model is derived that accurately captures the main mechanisms involved in gas permeation, including the effect of re-crossing.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Mechanics
G. Pijaudier-Cabot, D. Toussaint, G. Hantal, R. Vermorel
Summary: The effect of plate thickness on a Lennard Jones FCC crystal under tension is investigated using molecular simulations. The global elastic response of the plate is found to depend on its thickness, with Young's modulus and Poisson's ratio increasing with plate thickness. Stress distributions across the plate thickness are calculated using a local version of the method of planes. The results show that the stress distributions for unloaded plates exhibit in-plane tensile stresses near the free surfaces, referred to as interface stress, in the first layers of atoms. The methodology and results of this study can provide insights for future extended continuum theories.
EUROPEAN JOURNAL OF MECHANICS A-SOLIDS
(2023)
Article
Energy & Fuels
Patrick A. Bonnaud, Fouad Oulebsir, Guillaume Galliero, Romain Vermorel
Summary: This study investigates the adsorption and diffusion of methane and carbon dioxide mixtures in mature type-2 kerogen using molecular dynamics simulations. The results show that the adsorption selectivity of CO2/CH4 decreases with temperature and a corrected Extended Langmuir (CEL) model is proposed to improve the estimations. The study also finds that the CEL model can describe the contribution of adsorption to selectivity under flow conditions.
Article
Chemistry, Physical
Juncheng Guo, Guillaume Galliero, Romain Vermorel
Summary: In this study, the permeation of polyatomic gas molecules through 2D graphene membranes is investigated. Molecular dynamics simulations are used to study the permeation of different gas compounds through nanoporous graphene membranes. The simulations consider the recrossing mechanism and propose a phenomenological model to describe the permeation process, capturing temperature dependence and providing insights into key parameters controlling the permeance of the system.
JOURNAL OF CHEMICAL PHYSICS
(2023)