3911

3689

كارشناسي ارشد

شيمي فيزيك

اصفهان: دانشگاه صنعتي اصفهان، دانشكده شيمي

1386

چهارده، 60، [II] ص.: مصور، جدول، نمودار

ص. ع. به فارسي و انگليسي

بيژن نجفي، سامان علوي

4/3/87

هادي اكبر زاده، عزت كشاورزي

1396/03/07

كتابنامه

شيمي

شيمي

ID3689

به فارسي و انگليسي: قابل رويت در نسخه ديجيتال

Abstract Constant pressure and temperature NPT molecular dynamics simulations for 1080ions 240 Na or K 240 Si4 600 O2 in 120 cells have been performed with the DL POLYprogram version 2 15 The MD calculations were performed for both silicates in thetemperature and pressure ranges from 250 to 1000 K and 1 01325 bar 1 atom to 100 kbar The time step for the simulations was 1 10 3 ps the system was equilibrated for a minimumof 100 000 time steps The model potentials were used in this work are based on Vessalpotential and contains both two and three body components The interactions between ionswere assumed to be purely Coulombic and the three body component consists of bond anglepotentials for O Si O and O Si O of the kind described by Vessal et al a polynomial of bondangle and revised by Smith The accuracy of the model at 298 15 K and atmospheric pressure was checked againstcrystal structural data for both of these systems Molecular dynamics MD method is used toinvestigate the behavior of the pressure volume temperature p V T relationship latticeconstant and thermal expansivity heat capacity and density for sodium and potassiumdisilicate glasses at high pressures and temperatures The isothermal sets of p V data generatedby simulation were each fitted to the three parameters from of the isothermal Parsafar andMason equation of states EOS Taking the temperature dependence of the coefficients intoaccount it was found that the MD data are satisfactorily reproduced by the universal EOS

بيژن نجفي، سامان علوي

هادي اكبر زاده، عزت كشاورزي