2022
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2021
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2020
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2019
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2018
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2017
Modeling of Bulk Kerogen Porosity: Methods for Control and Characterization
Shale gas is an unconventional source of energy, which has attracted a lot of attention during the last years. Kerogen is a prime constituent of shale formations and plays a crucial role in shale gas technology. Significant experimental effort in the study of shales...
Molecular Simulations of Free and Graphite Capped Polyethylene Films: Estimation of the Interfacial Free Energies
We present a reliable simulation strategy for estimating the surface tension, the work of adhesion, and all related macroscopic work functions of fluid/vacuum and fluid/solid interfaces, directly from the atomic-level stresses in the system. Our methodology employs...
Slip-Spring Model for the Linear and Nonlinear Viscoelastic Properties of Molten Polyethylene Derived from Atomistic Simulations
Atomistic simulations have been very useful for predicting the viscoelastic properties of polymers but face great difficulties in accessing the dynamics of dense, well entangled long-chain melts with relaxation times longer than μs due to the high computational cost...
2016
Thermophysical Properties of Imidazolium Tricyanomethanide Ionic Liquids: Experiments and Molecular Simulation
The low-viscous tricyanomethanide ([TCM]−)-based ionic liquids (ILs) are gaining increasing interest as attractive fluids for a variety of industrial applications. The thermophysical properties (density, viscosity, surface tension, electrical conductivity and...
Molecular Simulations of Imidazolium-based Tricyanomethanide Ionic Liquids Using an Optimized Classical Force-field
Imidazolium-based ionic liquids (ILs) incorporating the tricyanomethanide ([TCM−]) anion are studied using an optimized classical force field. These ILs are very promising candidates for use in a wide range of cutting-edge technologies and, to our knowledge, it is the...
Effect of Oxygenation on Carbon Dioxide Absorption and Thermophysical Properties of Ionic Liquids: Experiments and Modeling Using Electrolyte PC-SAFT
The thermophysical properties (decomposition temperature, glass transition temperature, density, and viscosity) of imidazolium-based ionic liquids (ILs) paired with the tricyanomethanide ([TCM]−) anion and the bis(trifluoromethylsulfonyl)imide ([Tf2N]−) anion were...
2015
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2014
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2013
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2012
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2011
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2010
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