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...
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...
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...
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...
We report classical atomistic molecular dynamics simulations of four structurally diverse model asphaltenes, a model resin, and their respective mixtures in toluene or heptane under ambient conditions. Relatively large systems (∼50 000 atoms) and long time scales...
We present results from very long (on the order of several microseconds) atomistic molecular dynamics (MD) simulations for the density, microscopic structure, conformation, and local and segmental dynamics of pure, strictly monodisperse ring and linear poly(ethylene...
Nonequilibrium molecular dynamics (NEMD) simulations have been used to examine the structure and friction of stearic acid films adsorbed on iron surfaces with nanoscale roughness. The effect of pressure, stearic acid coverage, and level of surface roughness were...
Molecular dynamics simulation is performed to compute densities and solubility parameters of polymers. TEAM force field is validated on monomers and then employed for predictions for polymers built with different chain lengths. The calculated densities converge when...
Glass transition in a condensed core asphaltene model was investigated using molecular dynamics simulations performed in the isobaric–isothermal ensemble. Glass transition temperature obtained from the discontinuities in the slope of specific volume versus temperature...
Encapsulation of active species is an important technical issue to be applied to a variety of practical areas such as drug delivery, nutraceuticals carrier, pesticide delivery, prolonged computed tomography (CT) contrasting agent, corrosion inhibition, and energy...