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
Property Analysis of Exfoliated Graphite Nanoplatelets Modified Asphalt Model Using Molecular Dynamics (MD) Method
This Molecular Dynamics (MD) simulation paper presents a physical property comparison study between exfoliated graphite nanoplatelets (xGNP) modified and control asphalt models, including density, glass transition temperature, viscosity and thermal conductivity. The...
Molecular Modeling of Microporous Structures of Carbide-Derived Carbon Based Supercapacitors
Microporous carbide-derived carbons are an important structural class for various technological applications. We present two possible strategies based on molecular dynamics simulations for modeling microporous amorphous carbon. In addition, we have investigated the...
Reverse Micelles As Antioxidant Carriers: An Experimental and Molecular Dynamics Study
Water-in-oil microemulsions with biocompatible components were formulated to be used as carriers of natural antioxidants, such as hydroxytyrosol (HT) and gallic acid (GA). The system was composed of a mixture of natural surfactants, lecithin and monoglycerides, medium...
2016
Carbon Dioxide Solubilities and Diffusivities in 1-Alkyl-3-Methylimidazolium Tricyanomethanide Ionic Liquids: An Experimental and Modeling Study
The solubility and diffusivity of CO2 in a series of 1-alkyl-3methylimidazolium tricyanomethanide ionic liquids ([Cnmim][TCM] with n = 2, 4, 6, 7, 8; ILs) was studied using a magnetic suspension balance at temperatures ranging from 298 to 353 K and pressures up to 2...
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...
Influence of the Precursor Composition and Reaction Conditions on Raney-Nickel Catalytic System
Raney-Nickel is routinely used in the process of selective hydrogenation of benzene and its derivatives. In order to gain a better understanding of this catalytic reaction, we have implemented both atomistic and thermodynamic modeling methods. While modeling at the...
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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