Molecular dynamics studies to understand the mechanism of heat accommodation in homogeneous condensing flow of CO2

Rakesh Kumar, Zheng Li, A. C.T. Van Duin, D. A. Levin

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

In the present work, we investigate the accuracy of the heat accommodation model, used in a meso-scale discrete particle BGK based condensation model for studying the homogeneous condensing flow of CO2. It was found in those studies that the heat accommodation model played a key role in the numerical reproduction of the experiments. The major assumption made in such a heat accommodation model was the instantaneous release of heat of condensation to the gas particles in a cell. In the present work, we examine the veracity of the assumption used in the heat accommodation model, and understand the heat accommodation mechanism in general. To this end, we have used the atomistic molecular dynamics method to study the gas-cluster interactions from a fundamental standpoint. It is found that the time taken by gas-cluster interactions to establish an equilibrium from an initial state of non-equilibrium is less than the time step used in meso-scale analysis [1]. We also find that a dynamic equilibrium is established by the gas-cluster interactions in which condensation and evaporation constantly takes place to and from a cluster.

Original languageEnglish (US)
Title of host publication27th International Symposium on Rarefied Gas Dynamics - 2010, RGD27
Pages853-858
Number of pages6
EditionPART 1
DOIs
StatePublished - 2011
Event27th International Symposium on Rarefied Gas Dynamics, RGD27 - Pacific Grove, CA, United States
Duration: Jul 10 2011Jul 15 2011

Publication series

NameAIP Conference Proceedings
NumberPART 1
Volume1333
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616

Other

Other27th International Symposium on Rarefied Gas Dynamics, RGD27
CountryUnited States
CityPacific Grove, CA
Period7/10/117/15/11

Keywords

  • BGK condensation model
  • Heat accommodation mechanism in condensation
  • Molecular dynamics

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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    Kumar, R., Li, Z., Van Duin, A. C. T., & Levin, D. A. (2011). Molecular dynamics studies to understand the mechanism of heat accommodation in homogeneous condensing flow of CO2. In 27th International Symposium on Rarefied Gas Dynamics - 2010, RGD27 (PART 1 ed., pp. 853-858). (AIP Conference Proceedings; Vol. 1333, No. PART 1). https://doi.org/10.1063/1.3562752