PMID- 35423436
OWN - NLM
STAT- PubMed-not-MEDLINE
LR  - 20220416
IS  - 2046-2069 (Electronic)
IS  - 2046-2069 (Linking)
VI  - 11
IP  - 16
DP  - 2021 Mar 1
TI  - Vibrational energy redistribution in crystalline nitromethane simulated by ab 
      initio molecular dynamics.
PG  - 9557-9567
LID - 10.1039/d0ra10776j [doi]
AB  - Ab initio molecular dynamics simulations (AIMD) are systematically performed to 
      study the Vibrational Energy Redistribution (VER) in solid nitromethane (NM) by 
      combining normal mode decomposition and short-time Fourier transform technique. 
      After the selective excitations of all fourteen intramolecular vibrational modes 
      above 400 cm(-1), four three-dimensional (3D) excitation and detected vibrational 
      spectra are obtained. The evolution of the kinetic energy proportion of all 
      vibrations are also given and discussed quantitatively. These results show that, 
      as the daughter modes, NO(2) symmetric stretches, CH(3) stretches and bends are 
      usually excited quickly and relatively conspicuously compared with the other 
      vibrations. Interestingly, we found that, although the stretching vibration of 
      the CN bond which is a bridge between the methyl and nitro group can not respond 
      immediately to the selective excitations, it always accumulates the vibrational 
      energy slowly and steadily. Then, the underlying mechanisms are discussed based 
      on the response of vibrational modes in both the time and frequency domain. As a 
      result, we found that anharmonic transfers following symmetry rules which involve 
      the couplings assisted by the overtones and rotations, as well as the transfers 
      among the adjacent modes, play important roles in the VER of solid NM.
CI  - This journal is (c) The Royal Society of Chemistry.
FAU - Lu, Meilin
AU  - Lu M
AD  - School of Physics, Harbin Institute of Technology Harbin 150001 China 
      yqyang@hit.edu.cn.
AD  - National Key Laboratory of Shock Wave and Detonation Physics, Institute of Fluid 
      Physics, China Academy of Engineering Physics Mianyang 621900 China 
      zhengzy@yinhe596.cn.
FAU - Zheng, Zhaoyang
AU  - Zheng Z
AUID- ORCID: 0000-0002-2932-8507
AD  - National Key Laboratory of Shock Wave and Detonation Physics, Institute of Fluid 
      Physics, China Academy of Engineering Physics Mianyang 621900 China 
      zhengzy@yinhe596.cn.
FAU - Zhu, Gangbei
AU  - Zhu G
AD  - National Key Laboratory of Shock Wave and Detonation Physics, Institute of Fluid 
      Physics, China Academy of Engineering Physics Mianyang 621900 China 
      zhengzy@yinhe596.cn.
FAU - Wang, Yuxiao
AU  - Wang Y
AD  - School of Physics, Harbin Institute of Technology Harbin 150001 China 
      yqyang@hit.edu.cn.
FAU - Yang, Yanqiang
AU  - Yang Y
AUID- ORCID: 0000-0003-2184-8126
AD  - School of Physics, Harbin Institute of Technology Harbin 150001 China 
      yqyang@hit.edu.cn.
AD  - National Key Laboratory of Shock Wave and Detonation Physics, Institute of Fluid 
      Physics, China Academy of Engineering Physics Mianyang 621900 China 
      zhengzy@yinhe596.cn.
LA  - eng
PT  - Journal Article
DEP - 20210303
PL  - England
TA  - RSC Adv
JT  - RSC advances
JID - 101581657
PMC - PMC8695419
COIS- There are no conflicts to declare.
EDAT- 2022/04/16 06:00
MHDA- 2022/04/16 06:01
PMCR- 2021/03/03
CRDT- 2022/04/15 05:25
PHST- 2020/12/23 00:00 [received]
PHST- 2021/02/02 00:00 [accepted]
PHST- 2022/04/15 05:25 [entrez]
PHST- 2022/04/16 06:00 [pubmed]
PHST- 2022/04/16 06:01 [medline]
PHST- 2021/03/03 00:00 [pmc-release]
AID - d0ra10776j [pii]
AID - 10.1039/d0ra10776j [doi]
PST - epublish
SO  - RSC Adv. 2021 Mar 3;11(16):9557-9567. doi: 10.1039/d0ra10776j. eCollection 2021 
      Mar 1.