A new algorithm for contact angle estimation in molecular dynamics simulations

Y. D. Sumith, Shalabh Chandra Maroo

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

6 Scopus citations

Abstract

It is important to study contact angle of a liquid on a solid surface to understand its wetting properties, capillarity and surface interaction energy. While performing transient molecular dynamics (MD) simulations it requires calculating the time evolution of contact angle. This is a tedious effort to do manually or with image processing algorithms. In this work we propose a new algorithm to estimate contact angle from MD simulations directly and in a computationally efficient way. This algorithm segregates the droplet molecules from the vapor molecules using Mahalanobis distance (MND) technique. Then the density is smeared onto a 2D grid using 4th order B-spline interpolation function. The vapor liquid interface data is estimated from the grid using density filtering. With the interface data a circle is fitted using Landau method. The equation of this circle is solved for obtaining the contact angle. This procedure is repeated by rotating the droplet about the vertical axis. We have applied this algorithm to a number of studies (different potentials and thermostat methods) which involves the MD simulation of water.

Original languageEnglish (US)
Title of host publicationASME 2015 13th International Conference on Nanochannels, Microchannels, and Minichannels, ICNMM 2015, collocated with the ASME 2015 International Technical Conference and Exhibition on Packaging and Integration of Electronic and Photonic Microsystems
PublisherAmerican Society of Mechanical Engineers
ISBN (Electronic)9780791856871
DOIs
StatePublished - 2015
EventASME 2015 13th International Conference on Nanochannels, Microchannels, and Minichannels, ICNMM 2015, collocated with the ASME 2015 International Technical Conference and Exhibition on Packaging and Integration of Electronic and Photonic Microsystems - San Francisco, United States
Duration: Jul 6 2015Jul 9 2015

Other

OtherASME 2015 13th International Conference on Nanochannels, Microchannels, and Minichannels, ICNMM 2015, collocated with the ASME 2015 International Technical Conference and Exhibition on Packaging and Integration of Electronic and Photonic Microsystems
CountryUnited States
CitySan Francisco
Period7/6/157/9/15

ASJC Scopus subject areas

  • Process Chemistry and Technology

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