Diffusion in Liquids Equilibrium Molecular Simulations and Predictive Engineering Models

Molecular dynamics studies of straight-chain alkanes diffusion in SiO2 ceramic versus Bosanquet formula

Molecular Dynamics (MD) simulations were applied to calculate self-diffusion coefficients (Di ) and heats of adsorption for ethane, propane and n-butane. The simulations were done in temperature range of 300-525 K for various concentrations inside the pores of silicalite type zeolite. The calculated values of self-diffusion coefficients and heats of adsorption resulted from the current wo...

A Statistical Study of two Diffusion Processes on Torus and Their Applications

Diffusion Processes such as Brownian motions and Ornstein-Uhlenbeck processes are the classes of stochastic processes that have been investigated by researchers in various disciplines including biological sciences. It is usually assumed that the outcomes of these processes are laid on the Euclidean spaces. However, some data in physical, chemical and biological phenomena indicate that they cann...

Long Range Corrections to the Vapor-Liquid Equilibrium and Surface Tension of Methane with NVT Molecular Dynamics Simulations

Thermophysical properties of energetic ionic liquids/nitric acid mixtures: insights from molecular dynamics simulations.

Molecular dynamics (MD) simulations of mixtures of the room temperature ionic liquids (ILs) 1-butyl-4-methyl imidazolium [BMIM]/dicyanoamide [DCA] and [BMIM][NO3(-)] with HNO3 have been performed utilizing the polarizable, quantum chemistry based APPLE&P(®) potential. Experimentally it has been observed that [BMIM][DCA] exhibits hypergolic behavior when mixed with HNO3 while [BMIM][NO3(-)] does...

Pressure-energy correlations in liquids. III. Statistical mechanics and thermodynamics of liquids with hidden scale invariance.

In this third paper of the series, which started with Bailey et al. [J. Chem. Phys. 129, 184507 (2008); ibid. 129, 184508 (2008)], we continue the development of the theoretical understanding of strongly correlating liquids--those whose instantaneous potential energy and virial are more than 90% correlated in their thermal equilibrium fluctuations at constant volume. The existence of such liqui...