DFT and Molecular Dynamics Simulation of Some Colorless Organic Liquids for Determining of Refractive Indices
کد مقاله : 1031-PHYSCHEM20
محسن سرگلزایی *1، حسین نیکوفرد2
1عضو هیات علمی
2دانشگاه صنعتی شاهرود
چکیده مقاله:
Detection of purity of colorless liquid is difficult. Refractive index, which is an optical parameter, can be used for detection of mentioned liquids. Thus, to achieve such data, we calculated refractive indices using molecular dynamics simulation and density functional theory for some colorless organic liquid flavor ingredient. Molecular dynamics simulation was done for 15000 ps for all considered molecules and obtained equilibrium densities was used for calculation of refractive indices using Lorentz–Lorenz equation. Average polarizability was calculated using B3LYP level and 6-311++G** basis set at different wavelengths. The obtained data shows that average polarizability and refractive indices increases with increasing of methyl group in side chain. Also, it was found that refractive index of molecules with cyclic side chain is greater than linear ones.
کلیدواژه ها:
MD; Lorentz–Lorenz equation; DFT.
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