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...
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...
The solubility of seven pharmaceutical compounds (paracetamol, benzoic acid, 4-aminobenzoic acid, salicylic acid, ibuprofen, naproxen and temazepam) in pure and mixed solvents as a function of temperature is calculated with SciPharma, a semi-empirical approach based...
Dimethyl sulfoxide (DMSO) has a significant, multi-faceted role in medicine, pharmacy, and biology as well as in biophysical chemistry and catalysis. Its physical properties and impact on biomolecular structures still attract major scientific interest, especially the...
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...