caa a22 4500 605511993 CHVBK 20210128100653.0 cr unu---uuuuu 210128e20150301xx s 000 0 eng 10.1007/s00894-015-2588-2 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2588-2 Ordered and layered structure of liquid nitromethane within a graphene bilayer: toward stabilization of energetic materials through nanoscale confinement [Elektronische Daten] [Yingzhe Liu, Tao Yu, Weipeng Lai, Ying Kang, Zhongxue Ge] The structural characteristics involving thermal stabilities of liquid nitromethane (NM)—one of the simplest energetic materials—confined within a graphene (GRA) bilayer were investigated by means of all-atom molecular dynamics simulations and density functional theory calculations. The results show that ordered and layered structures are formed at the confinement of the GRA bilayer induced by the van der Waals attractions of NM with GRA and the dipole-dipole interactions of NM, which is strongly dependent on the confinement size, i.e., the GRA bilayer distance. These unique intermolecular arrangements and preferred orientations of confined NM lead to higher stabilities than bulk NM revealed by bond dissociation energy calculations. Graphical Abstract Liquid nitromethane within a graphene bilayer Springer-Verlag Berlin Heidelberg, 2015 Encapsulation nationallicence Dipole-dipole interaction nationallicence Thermal stability nationallicence Molecular dynamics simulation nationallicence Density functional theory calculation nationallicence Liu Yingzhe Xi'an Modern Chemistry Research Institute, 710065, Xi'an, People's Republic of China aut Yu Tao Xi'an Modern Chemistry Research Institute, 710065, Xi'an, People's Republic of China aut Lai Weipeng Xi'an Modern Chemistry Research Institute, 710065, Xi'an, People's Republic of China aut Kang Ying Xi'an Modern Chemistry Research Institute, 710065, Xi'an, People's Republic of China aut Ge Zhongxue Xi'an Modern Chemistry Research Institute, 710065, Xi'an, People's Republic of China aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/3(2015-03-01), 1-5 1610-2940 21:3<1 2015 21 894 https://doi.org/10.1007/s00894-015-2588-2 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2588-2 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Liu Yingzhe Xi'an Modern Chemistry Research Institute, 710065, Xi'an, People's Republic of China aut NATIONALLICENCE 700 1- Yu Tao Xi'an Modern Chemistry Research Institute, 710065, Xi'an, People's Republic of China aut NATIONALLICENCE 700 1- Lai Weipeng Xi'an Modern Chemistry Research Institute, 710065, Xi'an, People's Republic of China aut NATIONALLICENCE 700 1- Kang Ying Xi'an Modern Chemistry Research Institute, 710065, Xi'an, People's Republic of China aut NATIONALLICENCE 700 1- Ge Zhongxue Xi'an Modern Chemistry Research Institute, 710065, Xi'an, People's Republic of China aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/3(2015-03-01), 1-5 1610-2940 21:3<1 2015 21 894