شماره ركورد كنفرانس :
4865
عنوان مقاله :
Development of Optimized Potentials for Liquid Simulation All-Atom (OPLS-AA) Force Field to Sarin Nerve Agent
پديدآورندگان :
Khanlarkhania A alikhanlarkhani@gmail.com Materials and Energy Research Center , , Vaezia , M. R m_r_vaezi@merc.ac.ir Materials and Energy Research Center , Babrib M babri@dcrl.ir aNanotechnology and Advanced Materials Department , Ebrahimia L chemistry8084@gmail.com Materials and Energy Research Center
كليدواژه :
force field , sarin , density , heat of evaporation , molecular dynamics simulation
عنوان كنفرانس :
بيست و دومين كنفرانس ملي شيمي فيزيك ايران
چكيده فارسي :
In this work, the OPLS all-atom model was developed for sarin (GB). Intramolecular bonding parameters and Lennard–Jones nonbonding parameters were taken from the OPLS all-atom force field databases. Partial charges were determined by ab initio calculations at HF/6-31g(d) level. Average errors in comparison with experimental data are less than 2% and 6% for densities and heat of vaporization, respectively. The comparison of intramolecular bonding parameters obtained from molecular dynamics (MD) simulation and quantum mechanical (QM) calculations showed that these results are well consistent with each other. The results indicated that OPLS-AA force field can be used as an accurate and reliable model in molecular simulation studies of sarin.
