Density functional (DFT) calculations at M05-2x/aug-cc-pVDZ level were used to analyze the interactions between dimethyl sulfoxide (DMSO) dimers. The structures obtained have been analyzed with the Atoms in Molecules (AIMs) and Natural Bond Orbital (NBO) methodologies. Four minima were located on the potential energy surface of the dimers. Three types of interactions are observed, CH•••O, CH•••...

Objective(s): First principles calculations were performed to study four multiple sclerosis drugs namely, Ampyra, Fingolimod, Mitoxantrone and Eliprodil in gas and liquid phases using Density Functional Theory (DFT). Computational chemistry simulations were carried out to compare calculated quantum chemical parameters for Ampyra, Fingolimod, Mitoxantrone and Eliprodil. Materials and Methods: Al...

The internal flow circulation dynamics of a liquid drop moving in a co- or counter-flowing gas stream has been numerically studied. The present work is concerned with the time accurate numerical solution of the two phase flow field at the low Mach number limit with an appropriate volume tracking method to capture motion and deformation of a liquid drop. It is shown that relative velocity betwee...

The super-saturation condition has to be provided to form gas hydrates. Consequently, the prediction of the guest molecule fraction in the aqueous phase is crucial in the study of the gas hydrate kinetics. In the present work, several experiments were carried out in a semi-batch reactor in order to determine the mole fraction of methane and ethane during gas hydrates formation (growth stage...

Membrane contactor using amine based absorbents is an efficient technology for CO2 separation from gaseous mixtures. A novel porous polysulfone (PSF) flat membrane was prepared via non-solvent phase inversion method. The PSF membrane was modified by adding polyvinyl pyrrolidone (PVP) to the dope solution. The fabricated membrane was used in the serpentine flow field contactor module for CO2 abs...

the growth rate and uniformity of carbon nano tubes (cnts) based on chemical vapor deposition (cvd) technique is investigated by using a numerical model. in this reactor, inlet gas mixture, including xylene as carbon source and mixture of argon and hydrogen as  carrier gas enters into a horizontal cvd reactor at atmospheric pressure. based on the gas phase and surface reactions, released carbon...

Abstract: Nuclear matter within the liquid-gas phase transition region is inNuclear matter within the liquid-gas phase transition region is investigated in a mean-field two-component Fermi-gas model. Following largely analytic considerations, it is shown that: (1) Due to density dependence of asymmetry energy, some of the neutron excess from the high-density phase could be expelled into the low...

The internal flow circulation dynamics of a liquid drop moving in a co- or counter-flowing gas stream has been numerically studied. The present work is concerned with the time accurate numerical solution of the two phase flow field at the low Mach number limit with an appropriate volume tracking method to capture motion and deformation of a liquid drop. It is shown that relative velocity betwee...

The growth rate and uniformity of Carbon Nano Tubes (CNTs) based on Chemical Vapor Deposition (CVD) technique is investigated by using a numerical model. In this reactor, inlet gas mixture, including xylene as carbon source and mixture of argon and hydrogen as  carrier gas enters into a horizontal CVD reactor at atmospheric pressure. Based on the gas phase and surface reactions, released carbon...