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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Kaiyu Shi1, Guanqing Wang1, Jiangrong Xu1
1School of Science, <a href="https://ror.org/0576gt767">Hangzhou Dianzi University</a>, Hangzhou 310018, China.
This study introduces an improved discrete unified gas-kinetic scheme (DUGKS) for phase field equations, enhancing numerical stability for accurate two-phase flow interface capturing. The new method allows larger time steps, reducing errors and improving prediction accuracy.
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