Search Results - "Bonnaud, Patrick"

A comprehensive review of C-S-H empirical and computational models, their applications, and practical aspects by Duque-Redondo, Eduardo, Bonnaud, Patrick A., Manzano, Hegoi

“…The C-S-H gel is an elusive material. Its variable composition and disordered nature complicate a complete characterization of its atomic structure, and the…”
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Modeling competitive adsorption and diffusion of CH4/CO2 mixtures confined in mature type-II kerogen: Insights from molecular dynamics simulations by Bonnaud, Patrick A., Oulebsir, Fouad, Galliero, Guillaume, Vermorel, Romain

“…In this study, the adsorption and competitive diffusion of methane (CH4) and carbon dioxide (CO2) mixtures through a molecular model of mature type-2 kerogen…”
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Correction to “Viscoelasticity of Low-Molecular-Weight Polyelectrolytes” by Bonnaud, Patrick A., Ushiyama, Hiroshi, Tejima, Syogo, Fujita, Jun-Ichi

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Viscoelasticity of Low-Molecular-Weight Polyelectrolytes by Bonnaud, Patrick A., Ushiyama, Hiroshi, Tejima, Syogo, Fujita, Jun-Ichi

“…Shear-thickening fluids that absorb the impact energy of high-velocity projectiles are of great interest for aerospace and body-armor applications. In such a…”
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Graphene-based ordered framework with a diverse range of carbon polygons formed in zeolite nanochannels by Nishihara, Hirotomo, Fujimoto, Hiroyuki, Itoi, Hiroyuki, Nomura, Keita, Tanaka, Hideki, Miyahara, Minoru T., Bonnaud, Patrick A., Miura, Ryuji, Suzuki, Ai, Miyamoto, Naoto, Hatakeyama, Nozomu, Miyamoto, Akira, Ikeda, Kazutaka, Otomo, Toshiya, Kyotani, Takashi

“…With the aim of understanding three-dimensional graphene-based frameworks in detail, a realistic structure model of zeolite-templated carbon (ZTC) is…”
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Staggered structural dynamic-mediated selective adsorption of H2O/D2O on flexible graphene oxide nanosheets by Futamura, Ryusuke, Iiyama, Taku, Ueda, Takahiro, Bonnaud, Patrick A., Coudert, François-Xavier, Furuse, Ayumi, Tanaka, Hideki, Pellenq, Roland J. -M., Kaneko, Katsumi

“…Graphene oxide (GO) is the one of the most promising family of materials as atomically thin membranes for water-related molecular separation technologies due…”
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Neat and Aqueous Polyelectrolytes under a Steady-Shear Flow by Bonnaud, Patrick A, Ushiyama, Hiroshi, Tejima, Syogo, Fujita, Jun-Ichi

“…Materials enabling impact-energy absorption of high-velocity projectiles are of great interest for applications like aerospace. In such a frame, shear…”
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Temperature Dependence of Nanoconfined Water Properties: Application to Cementitious Materials by Bonnaud, Patrick A, Manzano, Hegoi, Miura, Ryuji, Suzuki, Ai, Miyamoto, Naoto, Hatakeyama, Nozomu, Miyamoto, Akira

“…Nanoconfined water exhibits peculiar properties with respect to the bulk that plays a crucial role in damage processes affecting concrete sustainability. We…”
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Anisotropic United Atom Model Including the Electrostatic Interactions of Benzene by Bonnaud, Patrick, Nieto-Draghi, Carlos, Ungerer, Philippe

“…An optimization including electrostatic interactions has been performed for the parameters of an anisotropic united atoms intermolecular potential for benzene…”
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Effect of the Titanium Nanoparticle on the Quantum Chemical Characterization of the Liquid Sodium Nanofluid by Suzuki, Ai, Bonnaud, Patrick, Williams, Mark C, Selvam, Parasuraman, Aoki, Nobutoshi, Miyano, Masayuki, Miyamoto, Akira, Saito, Jun-ichi, Ara, Kuniaki

“…Suspension state of a titanium nanoparticle in the liquid sodium was quantum chemically characterized by comparing physical characteristics, viz., electronic…”
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Multiscale, Multiphysics Computational Chemistry Methods Based on Artificial Intelligence Integrated Ultra-Accelerated Quantum Molecular Dynamics for the Application to Automotive Emission Control by Miyamoto, Akira, Inaba, Kenji, Ishizawa, Yukie, Sato, Manami, Komuro, Rei, Sato, Masashi, Sato, Ryo, Bonnaud, Patrick, Miura, Ryuji, Suzuki, Ai, Miyamoto, Naoto, Hatakeyama, Nozomu, Hariyama, Masanori

“…On the basis of extensive experimental works about heterogeneous catalysts, we developed various software for the design of automotive catalysts such as…”
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Molecular Simulations of Ionic Liquids at Charged Graphite Interfaces by Bonnaud, Patrick A., Shiba, Hayato

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Adhesion and structure of lubricant films: Molecular simulations of amine-based organic additives in base oil at a model of steel surface by Bonnaud, Patrick A., Kinjo, Tomoyuki, Sato, Norikazu, Tohyama, Mamoru

“…Wear mitigation in gears and rolling bearings lengthens the service life of machines and contributes to the achievement of a more sustainable society. Organic…”
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Molecular simulations of amine-based organic additives at a steel surface: Effect of the internal molecular structure on adsorption by Bonnaud, Patrick A., Moritani, Hiroshi, Kinjo, Tomoyuki, Sato, Norikazu, Tohyama, Mamoru

“…Lubricating oils mitigate wear in gears and rolling bearings lengthening the lifespan of drivetrain units for electric vehicles. Amine-based organic additives…”
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Modelling shear thinning of Imidazolium-based ionic liquids by Yamada, Tatsuya, Bonnaud, Patrick A., Tejima, Syogo, Fujita, Jun-ichi

“…[Display omitted] •Rheological properties of 1-ethyl-3-methylimidazolium / tetrafluoroborate.•NEMD showed imidazolium-based ionic liquids (IL) exhibiting shear…”
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Improving the adsorption strength of amine-based organic additives for reducing wear by Bonnaud, Patrick A., Moritani, Hiroshi, Kinjo, Tomoyuki, Sato, Norikazu, Tohyama, Mamoru

“…Organic additives can mitigate wear significantly by adsorbing on rubbing steel surfaces in mechanical contacts. Our aim is to design additives that maximize…”
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Anisotropic United Atom Model Including the Electrostatic Interactions of Methylbenzenes. I. Thermodynamic and Structural Properties by Nieto-Draghi, Carlos, Bonnaud, Patrick, Ungerer, Philippe

“…An optimization of the carbon force centers connecting the aromatic ring with methyl groups was performed to extend the new Anisotropic United Atoms (AUA)…”
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Staggered structural dynamic-mediated selective adsorption of H 2 O/D 2 O on flexible graphene oxide nanosheets by Futamura, Ryusuke, Iiyama, Taku, Ueda, Takahiro, Bonnaud, Patrick A, Coudert, François-Xavier, Furuse, Ayumi, Tanaka, Hideki, Pellenq, Roland J-M, Kaneko, Katsumi

“…Graphene oxide (GO) is the one of the most promising family of materials as atomically thin membranes for water-related molecular separation technologies due…”
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Anisotropic United Atom Model Including the Electrostatic Interactions of Methylbenzenes. II. Transport Properties by Nieto-Draghi, Carlos, Bonnaud, Patrick, Ungerer, Philippe

“…A new potential model for monoaromatics based an anisotropic united atoms model and three electrostatic charges is used to simultaneously represent the dipole…”
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Water Isotherms, Shrinkage and Creep of Cement Paste: Hypotheses, Models and Experiments by Pellenq, Roland J.-M, Bazant, Martin Z, Bonnaud, Patrick A, Van Vliet, Krystyn J, Pinson, Matthew B, Jennings, Hamlin M, Manzano, Hegoi, Strekalova, Elena G, Masoero, Enrico, Ji, Q, Thomas, Jeffrey J, Ulm, Franz-Josef

“…Cement paste has a complex mesoscale structure, and small changes in its pore network potentially cause large variation in measurements such as the water…”
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