نتایج جستجو برای: semiempirical methods
تعداد نتایج: 1875417 فیلتر نتایج به سال:
during natural gas processing, water in natural gas may cause to hydrates formation in pipelines which may lead to serious damages to process equipments. given the problems raised by present of water in natural gas, glycol solvent uses to remove water.in contact of glycol with gas always an amount of btex and voc absorb along with water, which on glycol recovery process, these substances separa...
The conformational analysis of ethylene-norbornene chains (E-N) has been carried out using AM1, MM2, AMBER and OPLS methods taking into consideration the possibility of binding the ethylene monomers to norbornene monomers at various positions, i.e. exo-exo, exo-endo, endo-endo. The chain that is formed by connecting exo-endo positions of the monomers has lower torsional barrier energy than thos...
Building on the SVPE (surface and volume polarization for electrostatics) model for electrostatic contributions to the free energy of solvation with explicit consideration of both surface and volume polarization effects, on the SMx approach to including first-solvation-shell contributions, and on the linear relationship between the electric field and short-range electrostatic contributions foun...
This article introduces a dynamic semiempirical model that predicts the degradation of proton exchange membrane fuel cell (PEMFC) by introducing time-based terms in model. The concentration voltage drop is calculated using new statistical equation based on load current and working time, whereas ohmic activation drops are updated equations borrowed from existing literature. Furthermore, develope...
We present a formalism that combines a semiempirical model potential with a second-order energy correction variationally stable method to evaluate the multipolar dynamic polarizabilities of the sodium atom. In this framework, the alpha(L)(omega) up to L=4 were calculated achieving good precision including the resonance domains of omega.
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