Proportional scaling molecular dynamics simulations of the wetting experiments of water droplets on ink-patterned printing paper

Xiao Wang; Lijun Chen; Chunlai Zhang; Xiping Zhang; Yintao Wu; Bo Wang

doi:10.1039/d3ra05921a

Proportional scaling molecular dynamics simulations of the wetting experiments of water droplets on ink-patterned printing paper

RSC Adv. 2023 Nov 8;13(47):32852-32857. doi: 10.1039/d3ra05921a. eCollection 2023 Nov 7.

Authors

Xiao Wang¹, Lijun Chen¹, Chunlai Zhang¹, Xiping Zhang², Yintao Wu¹, Bo Wang¹

Affiliations

¹ Key Laboratory of Advanced Functional Materials, Education Ministry of China, Faculty of Materials and Manufacturing, Beijing University of Technology Beijing 100124 China wangbo@bjut.edu.cn.
² China Datang Corporation New Energy Science and Technology Research Institute Co., Ltd. Beijing 100040 China.

Abstract

In experiments, printing paper is imprinted with three different ink micropatterns (square, grid, and stripe). The wetting contact angle of water droplets on a heterogeneous surface is then investigated using a proportionate scaling molecular dynamics (MD) simulation, where the water droplets and the ink-patterned printing paper are both shrunk by a factor of 200 000 collectively. The errors from the theoretical values are always less than 1°, which is much less than the bias of experimental measurement data, according to the modeling contact angles. It has been demonstrated that this proportionate scaling approach works well to appropriately explain the interaction between micro-/nanostructures and liquids.