title: Adsorption behavior of acetone solvent at the HMX crystal faces: A molecular dynamics study.
abstract: Molecular dynamics simulations have been performed to understand the adsorption behavior of acetone (AC) solvent at the three surfaces of 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctan (HMX) crystal, i.e. (011), (110), and (020) faces. The simulation results show that the structural features and electrostatic potentials of crystal faces are determined by the HMX molecular packing, inducing distinct mass density distribution, dipole orientation, and diffusion of solvent molecules in the interfacial regions. The solvent adsorption is mainly governed by the van der Waals forces, and the crystal-solvent interaction energies among three systems are ranked as (020)≈(110)>(011). The adsorption sites for solvent incorporation at the crystal surface were found and visualized with the aid of occupancy analysis. A uniform arrangement of adsorption sites is observed at the rough (020) surface as a result of ordered adsorption motif.
authors.affiliation: State Key Laboratory of Fluorine & Nitrogen Chemicals, Xi'an Modern Chemistry Research Institute, Xi'an 710065, China. Electronic address: liuyz_204@163.com.
authors.forename: Yingzhe
authors.initials: Y
authors.lastname: Liu
authors.affiliation: State Key Laboratory of Fluorine & Nitrogen Chemicals, Xi'an Modern Chemistry Research Institute, Xi'an 710065, China.
authors.forename: Tao
authors.initials: T
authors.lastname: Yu
authors.affiliation: State Key Laboratory of Fluorine & Nitrogen Chemicals, Xi'an Modern Chemistry Research Institute, Xi'an 710065, China.
authors.forename: Weipeng
authors.initials: W
authors.lastname: Lai
authors.affiliation: State Key Laboratory of Fluorine & Nitrogen Chemicals, Xi'an Modern Chemistry Research Institute, Xi'an 710065, China.
authors.forename: Yiding
authors.initials: Y
authors.lastname: Ma
authors.affiliation: State Key Laboratory of Fluorine & Nitrogen Chemicals, Xi'an Modern Chemistry Research Institute, Xi'an 710065, China.
authors.forename: Ying
authors.initials: Y
authors.lastname: Kang
authors.affiliation: State Key Laboratory of Fluorine & Nitrogen Chemicals, Xi'an Modern Chemistry Research Institute, Xi'an 710065, China.
authors.forename: Zhongxue
authors.initials: Z
authors.lastname: Ge
mesh_terms: D000096:Acetone / Q000737:chemistry*; D000327:Adsorption; D001392:Azocines / Q000737:chemistry*; D001665:Binding Sites; D003460:Crystallization; D056004:Molecular Dynamics Simulation; D012997:Solvents / Q000737:chemistry*; D013499:Surface Properties
chemical_list: D001392:Azocines; D012997:Solvents; D000096:Acetone; C007950:octogen
keywords: Adsorption site; Crystal-solvent interaction; Molecular arrangement; Occupancy analysis