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Updated: Jun 18, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Cheng K Lee1, Chi C Hua, Show A Chen
1Department of Chemical Engineering, National Chung Cheng University, Chia-Yi 621, Taiwan, ROC.
A new multiscale simulation method tracks single-chain conformations of conducting polymers like polyaniline emeraldine base (PANI-EB). This reveals how solution behavior influences quenched morphologies, demonstrating a "memory effect" due to specific interactions.
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