نتایج جستجو برای: molecular dynamic simulation

تعداد نتایج: 1508624  

Journal: :int. journal of mining & geo-engineering 2015
fatemeh khoshnam mohammad reza khalesi ahmad khodadadi darban mohammad javad zarei

operational variables of a mineral processing circuit are subjected to different variations. steady-statesimulation of processes provides an estimate of their ideal stable performance whereas their dynamicsimulation predicts the effects of the variations on the processes or their subsequent processes. in thispaper, a dynamic simulator containing some of the major equipment of mineral processing...

Journal: :iranian journal of chemistry and chemical engineering (ijcce) 1998
mohsen mohsen nia hamid modarres gholam ali mansoori

a mixing rule for the mixtures of hard-spheres is presented which can be reduced to the standard van der waals mixing rule at low densities. the effectiveness of the mixing rule for the size and energy parameters of lennard-jones fluid are examined by combining them with an equation of state to calculate thermodynamic properties. the results of calculation are compared with the molecular dynami...

Journal: :journal of physical & theoretical chemistry 2011
f. mollaamin t. nejadsattari i. layali

potassium channels allow potassium flux and are essential for the generation of electric current acrossexcitable membranes. potassium channels are also the targets of various intracellular controlmechanisms; such that the suboptimal regulation of channel function might be related to pathologicalconditions. realistic studies of ion current in biologic channels present a major challenge for compu...

Journal: :physical chemistry research 2013
leila separdar saeid davatolhagh

molecular dynamics simulation has been performed to analyze the effect of the presence of gold nanoparticle on dynamics of kob-anderson binary lennard-jones (blj) mixture upon supercooling within the framework of the mode coupling theory of the dynamic glass transition. the presence of gold nanoparticle has a direct effect on the liquid structure and causes the peaks of the radial distribution ...

Journal: :polyolefins journal 2014
naeimeh bahri-laleh laura falivene luigi cavallo

in this study we have tested the ability of a standard dft computational protocol to reproduce the experimentally obtained stereoselectivity of 26 different c2-symmetric zirconocene catalysts active in propylene polymerization. the catalysts were chosen for their relevance in metallocene catalyzed polymerization of propylene. to this end, primary insertion of both si- and re-propylene enantiofa...

Journal: :journal of particle science & technology 2015
mohsen mehdipour ghazi milad mohammadi hamid modarres

in present study, molecular dynamics simulation of cadmium (ii), lead (ii) and copper (ii) removal from aqueous electrolyte solutions using the ion-exchange process with the zeolite particles was done. the results showed that, most of the particles had the highest affinity of ion exchanging with lead (ii) and the lowest affinity with copper (ii). the calculated mean ion-exchange ratios showed t...

Background and Aims: Congenital factor V (FV) deficiency is a rare bleeding disorder with 1 in 1000000 persons in the general population. Individuals with FV activity <1% and very low FV antigen levels are characterized as severe FV deficient patients. Little data is available about the molecular basis of this bleeding disorder in Iran. Materials and Methods: We analyzed 7 unrelated Iranian FV...

Journal: :the iranian journal of pharmaceutical research 0
amirhossein sakhteman shiraz university of medical sciences bijan zare school of advanced medical sciences and technologies, shiraz university of medical sciences shiraz, iran.

an interactive application, modelface, was presented for modeller software based on windows platform. the application is able to run all steps of homology modeling including pdb to fasta generation, running clustal, model building and loop refinement. other modules of modeler including energy calculation, energy minimization and the ability to make single point mutations in the pdb structures a...

Journal: :international journal of energy and environmental engineering 2011
roozbeh zomorodian mohsen rezasoltani mohammad bagher ghofrani

in this paper, the application of neural networks for simulation and optimization of the cogeneration systems has been presented. cgam problem, a benchmark in cogeneration systems, is chosen as a casestudy. thermodynamic model includes precise modeling of the whole plant. for simulation of the steadysate behavior, the static neural network is applied. then using dynamic neural network, plant is...

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