Computer Simulation of the Structural Properties of Energetic Materials Using High Performance Computing
Within the framework of Density Functional Theory (DFT), whilst taking into account the dispersion force, we studied the influence of pressure on structural properties of energetic materials HMX, DADNE, nitromethane and TNT. We also deal with the efficien
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Department of Theoretical Physics, Institute of Fundamental Sciences, Kemerovo State University, Krasnaya Str. 6, 650000 Kemerovo, Russia [email protected] 2 UNESCO Department of Information Computational Technologies, Institute of Fundamental Sciences, Kemerovo State University, Krasnaya Str. 6, 650000 Kemerovo, Russia
Abstract. Within the framework of Density Functional Theory (DFT), whilst taking into account the dispersion force, we studied the influence of pressure on structural properties of energetic materials HMX, DADNE, nitromethane and TNT. We also deal with the efficiency of parallel computing in studying the properties of molecular solids. #COMESYSO1120.
1 Introduction Energetic materials enjoy wide practical application, and studying them allows us to better understand van der Waals interaction. Computer simulation of the properties of energetic materials is often used, as some of the properties cannot be studied experimentally due to rapid decomposition. For instance, decomposition of RDX (hexogen) has been thoroughly studied in molecular dynamics [1]. There are also several studies, where the results were obtained through first-principle calculation methods [2–7]. Crystal structures HMX, DADNE (another name FOX7), nitromethane (NM) and TNT are well-defined [8–11]. These crystals are classic energetic materials, and as a result they have been studied both theoretically and experimentally. The main goal of the paper is to apply the DFT-D3(BJ) calculation to various energetic materials. Hence, the solids examined here will be studied within unified approximation. In addition, we are also interested in examining high performance computing for simulating the properties of energetic materials. While conducting computer simulation of the molecular crystals’ properties, it is of utmost importance to consider the dispersion forces, which are key to the very existence of molecular clusters, solid objects and biological macromolecules. Despite the little effect these forces have on the total energy (*1%), ignoring this parameter results in incorrect predictions – namely, it makes the existence of molecular crystals impossible. The Density Functional Theory (DFT), widely applied due to its balance between accuracy and resource intensity, does not include this parameter. The interest in organic systems encouraged the development of methods that allowed to overcome this problem [12, 13]. Studies of hydrocarbon crystals [14], energetic materials [15, 16] © The Editor(s) (if applicable) and The Author(s), under exclusive license to Springer Nature Switzerland AG 2020 R. Silhavy et al. (Eds.): CoMeSySo 2020, AISC 1294, pp. 623–632, 2020. https://doi.org/10.1007/978-3-030-63322-6_52
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and amino acids [17, 18] have shown that the DFT-D3(BJ) method correctly recreates the geometric parameters of primitive cells. The main idea behind DFT-D is to add an empirical potential CnR−n (R is the distance between the atoms in different molecules, and Cn is the coefficients of multipole expansion (n = 6, 8)
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