Coupling of statistical properties from atomistic simulations to continuum is essential to model many multi-scale phenomena. Often, the system under consideration will be homogeneous in two-dimensions (2-D). But due to the existing coupling methods, the property estimation takes place in three-dimensions (3-D) and then averaged to 2-D, which is computationally expensive due to the 3-D convolutions. A direct 2-D pressure or stress estimation model is lacking in literature. In this work, we develop a direct 2-D pressure field estimation method which is much faster than 3-D methods without losing accuracy. The method is validated with MD simulations on two systems: a liquid film and a cylindrical drop of argon suspended in surrounding vapor. This formulation will enable the study of 2-D fundamental phenomena like passive liquid flows in microlayer, as well as facilitate the coupling of atomistic and continuum simulations with reduced computational cost.
Skip Nav Destination
ASME 2018 Power Conference collocated with the ASME 2018 12th International Conference on Energy Sustainability and the ASME 2018 Nuclear Forum
June 24–28, 2018
Lake Buena Vista, Florida, USA
Conference Sponsors:
- Power Division
- Advanced Energy Systems Division
- Solar Energy Division
- Nuclear Engineering Division
ISBN:
978-0-7918-5140-1
PROCEEDINGS PAPER
Fast Local Pressure Estimation for Two Dimensional Systems From Molecular Dynamics Simulations Available to Purchase
Sumith Yesudasan,
Sumith Yesudasan
University of Georgia, Athens, GA
Search for other works by this author on:
Sibi Chacko
Sibi Chacko
Heriot Watt University, Dubai, UAE
Search for other works by this author on:
Sumith Yesudasan
University of Georgia, Athens, GA
Sibi Chacko
Heriot Watt University, Dubai, UAE
Paper No:
POWER2018-7263, V002T10A004; 9 pages
Published Online:
October 4, 2018
Citation
Yesudasan, S, & Chacko, S. "Fast Local Pressure Estimation for Two Dimensional Systems From Molecular Dynamics Simulations." Proceedings of the ASME 2018 Power Conference collocated with the ASME 2018 12th International Conference on Energy Sustainability and the ASME 2018 Nuclear Forum. Volume 2: Heat Exchanger Technologies; Plant Performance; Thermal Hydraulics and Computational Fluid Dynamics; Water Management for Power Systems; Student Competition. Lake Buena Vista, Florida, USA. June 24–28, 2018. V002T10A004. ASME. https://doi.org/10.1115/POWER2018-7263
Download citation file:
23
Views
Related Proceedings Papers
Related Articles
Effect of Pressure With Wall Heating in Annular Two-Phase Flow
J. Fluids Eng (January,2003)
Disjoining Pressure Effects in Ultra-Thin Liquid Films in Micropassages—Comparison of Thermodynamic Theory With Predictions of Molecular Dynamics Simulations
J. Heat Transfer (December,2006)
Molecular Dynamics Simulation of Normal and Explosive Boiling on Nanostructured Surface
J. Heat Transfer (December,2013)
Related Chapters
Extended-Surface Metallurgy
Heat Exchanger Engineering Techniques
Dynamic Behavior of Pumping Systems
Pipeline Pumping and Compression Systems: A Practical Approach
Experimental Investigation of Ventilated Supercavitation Under Unsteady Conditions
Proceedings of the 10th International Symposium on Cavitation (CAV2018)