In this research, Quantum-mechanical calculations were performed at the HF method with the 6-31+G*basis set and at the B3LYP method with the 6-31+G* basis set in the gas phase and five solvents such as water, DMSO, methanol, ethanol and dichloromethane at six temperatures. According to these theoretical results of IR, we extracted thermo chemical parameters such as enthalpy (∆H Kcal/mol), Gibbs...

In this research, we studied the structure, properties and NMR parameters of interaction F2 gas with pristine and 3C-doped (8, 0) zigzag models of boron phosphide nanotubes (BPNTs). in order to reach these aims, we considered four different configurations for adsorption of F2gas on the outer and inner surfaces of BPNTs. The structures of all models were optimized by using density functional the...

Newly-established adsorption enthalpy and entropy values of 12 lanthanide hexafluoroacetylacetonates, denoted Ln[hfac]4, along with the experimental and theoretical methodology used to obtain these values, are presented for the first time. The results of this work can be used in conjunction with theoretical modeling techniques to optimize a large-scale gas-phase separation experiment using isot...

This review is an attempt to give an overview on how surface science studies can contribute to a fundamental understanding of metal oxide gas sensors. In here tin dioxide is used as a model system for metal oxide gas sensor materials and we review surface science studies of single crystal SnO2. The composition, structure, electronic and chemical properties of the (110) and (101) surfaces is des...

le chatelier's principle is used as a very simple way to predict the effect of a change in conditions on a chemical equilibrium. . however, several studies have reported the violation of this principle, still there is no reported simple mathematical equation to express the exact condition of violation in the gas phase reactions. in this article, we derived a simple equation for the violati...

in this research, we studied the structure, properties and nmr parameters of interaction f2 gas with pristine and 3c-doped (8, 0) zigzag models of boron phosphide nanotubes (bpnts). in order to reach these aims, we considered four different configurations for adsorption of f2gas on the outer and inner surfaces of bpnts. the structures of all models were optimized by using density functional the...

Gas hydrates attracted worldwide attention due to their potential as huge energy resource in the recent decades. Effective parameters which influence the formation of hydrates are high pressure, low temperature and water presence. HYSYS software is one of the major simulators which are widely used in the chemical and thermodynamic processes. This research was conducted to simulate gas hydrate f...

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...

In order to increase the rate of gas absorption, chemical reaction in the liquid phase is considered. The purpose of this paper was to simulate gas absorption process by a liquid film over a spherical packing incorporating eddy viscosity and diffusivity. Second order chemical reaction for two different cases (fast and slow) were considered. The system partial differential equations obtained...