scholarly journals Vibrational energy redistribution in crystalline nitromethane simulated by ab initio molecular dynamics

RSC Advances ◽  
2021 ◽  
Vol 11 (16) ◽  
pp. 9557-9567
Author(s):  
Meilin Lu ◽  
Zhaoyang Zheng ◽  
Gangbei Zhu ◽  
Yuxiao Wang ◽  
Yanqiang Yang
Keyword(s):  
Molecular Dynamics ◽  
Fourier Transform ◽  
Ab Initio ◽  
Vibrational Energy ◽  
Ab Initio Molecular Dynamics ◽  
Short Time Fourier Transform ◽  
Energy Redistribution ◽  
Mode Decomposition ◽  
Dynamics Simulations ◽  
Short Time

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.

scholarly journals HNCO-based synthesis of formamide in planetary atmospheres

2018 ◽  
Vol 616 ◽  
pp. A150 ◽  
Author(s):  
M. Ferus ◽  
V. Laitl ◽  
A. Knizek ◽  
P. Kubelík ◽  
J. Sponer ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Fourier Transform ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Emission Spectroscopy ◽  
Planetary Atmospheres ◽  
Infrared Emission ◽  
Ab Initio Molecular Dynamics ◽  
Isocyanic Acid ◽  
Dynamics Simulations

Time-resolved Fourier transform infrared emission spectroscopy, Fourier transform absorption infrared spectroscopy, and high-resolution UV–ViS emission spectroscopy have been used to characterize the chemistry of isocyanic acid (HNCO) under glow discharge conditions in planetary atmospheres. HNCO mixtures (i.e., composed of di-hydrogen or ammonia) have been investigated in order to unveil the possible reaction pathways leading to the synthesis of the key prebiotic molecule formamide (HCONH2), upon planetary atmospheres containing isocyanic acid in presence of di-hydrogen and, separately, of ammonia. In addition, ab initio molecular dynamics simulations coupled with a modern metadynamics technique have been performed in order to identify the most likely chemical pathways connecting HNCO to formamide. It turned out that the direct hydrogenation of HNCO is thermodynamically favored. Incidentally, the experimental results – supplied by a simplified kinetic model – also proved the favorability of the reaction HNCO + H2→ HCONH2which, moreover, spontaneously takes place in unbiased ab initio molecular dynamics simulations carried out under the effect of intense electric fields.

Ab initio molecular dynamics simulation of vibrational energy redistribution of selective excitation of C–H stretching vibrations for solid nitromethane

2019 ◽  
Vol 21 (37) ◽  
pp. 20822-20828 ◽  
Author(s):  
Meilin Lu ◽  
Zhaoyang Zheng ◽  
Gangbei Zhu ◽  
Guoyang Yu ◽  
Yunfei Song ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Vibrational Energy ◽  
Selective Excitation ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Energy Redistribution ◽  
Internal Mechanism ◽  
Stretching Vibrations

Vibrational energy redistribution after selective excitation in nitromethane was simulated by ab initio molecular dynamics which could be directly compared with the 3D IR-Raman spectra, and provide more information of the internal mechanism.

scholarly journals Proton Transport Mechanism and Pathways in the Superprotonic Phase of M3H(AO4)2 Solid Acids from Ab Initio Molecular Dynamics Simulations

2021 ◽  
Author(s):  
Boris Merinov ◽  
Sergey Morozov
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Proton Transport ◽  
Transport Mechanism ◽  
Solid Acids ◽  
Ab Initio Molecular Dynamics ◽  
Theoretical Studies ◽  
Dynamics Simulations ◽  
Experimental And Theoretical Studies ◽  
Superprotonic Phase

The proton transport mechanism in superprotonic phases of solid acids is a subject of experimental and theoretical studies for a number of years. Despite this, details of the mechanism still...

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