Thermal and hydrodynamic properties of coronavirus at various temperature and pressure via molecular dynamics approach
Authors: Roozbeh Sabetvand
Akbar Zarei
Mohammad Behzad Botlani Esfahani
Azam Marjani
Omid Malekahmadi
Maboud Hekmatifar
Quang-Vu Bach
Journal: Journal of Thermal Analysis and Calorimetry (2020)
Discipline: CHEMISTRY
Keywords: Coronavirus; Molecular dynamic simulation; Temperature effect; Thermodynamic properties.
Affiliations: Department of Mining and Metallurgical Engineering, Yazd University, Yazd, Iran., Department of Mechanical Engineering, Najafabad Branch, Islamic Azad University, Najafabad, Iran., Department of Mechanical Engineering, Khomeinishahr Branch, Islamic Azad University, Khomeinishahr, Iran., Department of Energy Engineering and Physics, Faculty of Condensed Matter Physics, Amirkabir University of Technology, Tehran, Iran., Institute of Research and Development, Duy Tan University, Danang, 550000 Vietnam.

Abstract:  COVID-19 is an epidemic virus arising from a freshly discovered coronavirus. Most people involved with the coronavirus will experience slight to moderate respiratory disease and recover without needing particular therapy. In this work, the atomic stability of the coronavirus at different thermodynamic properties such as temperature and pressure, was studied. For this purpose, the manner of this virus by atomic precession was described with a molecular dynamics approach. For the atomic stability of coronavirus description, physical properties such as temperature, total energy, volume variation, and atomic force of this structure were reported. In molecular dynamics approach, coronavirus is precisely simulated via S, O, N, and C atoms and performed Dreiding force field to describe these atoms interaction in the virus. Simulation results show that coronavirus stability has reciprocal relation with atomic temperature and pressure. Numerically, after 2.5 ns simulation, the potential energy varies from - 31,163 to - 26,041 eV by temperature changes from 300 to 400 K. Furthermore, this physical parameter decreases to - 28,045 eV rate at 300 K and 2 bar pressure. The volume of coronavirus is another crucial parameter to the stability description of this structure. The simulation shows that coronavirus volume 92% and 14% increases by 100 K and 2 bar variation of simulation temperature and pressure, respectively. 

Retracted: No

PubPeer comments:
 (1) From the abstract: * In molecular dynamics approach, coronavirus is precisely simulated via S, O, N, and C atoms and performed Dreiding force field to describe these atoms interaction in the virus. Is there any chance that a coronavirus particle does not contain a sufficient proportion of hydrogen atoms? If it contains hydrogen atoms, why are they excluded from the simulation? (2) Concerning Figure 9 of the paper: Are there any circumstances under which these shapes can be accepted as valid approximations of a coronavirus particle? (3) Shouldn t the results have been compared with empirical data? Without such comparison, there are too many doubts in even remote adequacy of the proposed model. , 
 1) Duplication! 2) Some common co-authors! 3) Unavailable data in references! 4) Citation to their own papers! 5) Crucial statements about COVID-19! Please see comments below. ![file] + ![file] + ![file] + ![file] + ![file] + ![file] + ![file] + + ![file] + ![file] ,