What is it about?

A method to circumscribe a sphere around a collection of liquid molecules is developed and tested. The methodology can be implemented and used for projects on studding wetting and especially spreading, as it enables analysis of individual snapshots and thus wetting dynamics.

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Why is it important?

Studying spreading in particular is difficult because of its dynamic nature. By considering individual simulation snapshots it is possible to extract insights on wetting process (contact angle as a function of time, for example). Additionally, contact angle uncertainty in some technological applications like hydrogen or carbon dioxide geo-storage is an open problem. A method to analyze localized in time groups of snapshots is useful for these studies as well.


Presented method is unique, as it can be used to study spreading. In spreading the contact angle evolution as a function of time is vital. Molecular dynamics approaches to estimate the contact angle are based on long production runs after the equilibrium is reached. It is thus impossible to study the dynamics of wetting, i.e. spreading. The proposed method offers a possibility of estimating the contact angle using very few simulation snapshots, ultimately only one. The approach thus opens a way to have contact angle estimates at number of time intervals along a molecular dynamics trajectory. Moreover, it can also be used as an alternative or in conjunction with already available methods to study wetting, after the contact angle reaches its steady state value.

Aleksandr Abramov
Heriot-Watt University

Read the Original

This page is a summary of: Analysis of individual molecular dynamics snapshots simulating wetting of surfaces using spheroidal geometric constructions, The Journal of Chemical Physics, August 2019, American Institute of Physics,
DOI: 10.1063/1.5113852.
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