Comparative study of solvent-CL-20 interactions at different roughness crystal surfaces: Molecular Dynamics Simulation

Publication date: Available online 28 May 2018 Source:Computational and Theoretical Chemistry Author(s): Gang Han, Shu-hai Zhang, Rui-jun Gou, Jing-wen Li The 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20)-solvent (methanol, ethanol, ethyl acetate and acetone) interfacial models were constructed to investigate the intermolecular interaction variances on different roughness surfaces. The constant volume and temperature molecular dynamics (NVT-MD) simulation was performed on the interfacial models. The mass density distributions of four kinds of solvent at interfaces were calculated based on the NVT-MD results. The surface electrostatic potential (ESP) of seven important extended CL-20 surfaces were studied at the B3LYP-D level with 6-311G (D) basis set. The interaction energies ( E int ), polarities of surfaces, radial distribution function (RDF) and number of H···O atom pairs were analyzed. The results show the largest densities of ethanol and acetone appear at the roughest (1 1 0) surface, while generating on the smoothest (1 1 –1) and (0 0 2) surfaces for methanol and ethyl acetate. ESP at the “basin” of (1 1 0) and (1 0 1) rough surfaces are negative, benefiting for attractions of solvent positive groups. RDF analysis indicates that the rough surfaces may be more beneficial for stronger non-bond interaction formation at the solvent-CL-20 interfaces. Results of interaction energies show that E int of the roughest surface [(1 1 0) or (1 0...

Source: Computational and Theoretical Chemistry - May 29, 2018 Category: Chemistry Source Type: research