7 citations · 16 across the 11 of their papers we have counts for
15 papers
Machine learning evaluation of structural descriptors for supercooled water
Kohei Yoshikawa, Kokoro Shikata, Kang Kim +1
The anomalous behavior of liquid water is widely associated with a liquid-liquid phase transition between high- and low-density states in the supercooled regime. At the microscopic…
Deep learning of committor and explainable artificial intelligence analysis for identifying reaction coordinates
Toshifumi Mori, Kei-ichi Okazaki, Kang Kim +1
In complex molecular systems, the reaction coordinate (RC) that characterizes transition pathways is essential to understand underlying molecular mechanisms. This review surveys a…
Classification of interfacial water governed by water-polymer interactions in hydrated polymers: A molecular dynamics simulation study of ethylene-based and acrylate polymers
Atsuki Hashimoto, Kokoro Shikata, Kang Kim +1
We perform molecular dynamics simulations to investigate hydration structures and dynamics in seven water-containing polymers: PVA, PHEA, PHEMA, PBA, PMEMA, PEG, and PMEA. The anal…
IEPDYN: Integral-equation formalism of population dynamics
Kento Kasahara, Ryo Okabe, Chia-en A. Chang +2
We propose the integral-equation formalism of population dynamics (IEPDYN) to describe the population dynamics of distinct configurational states. According to classical reaction d…
Deep learning of committor for ion dissociation and interpretable analysis of solvent effects using atom-centered symmetry functions
Kenji Okada, Kazushi Okada, Kei-ichi Okazaki +3
The association and dissociation of ion pairs in water are fundamental to physical chemistry, yet their reaction coordinates are complex, involving not only interionic distance but…
Elucidation of the Correlation between Molecular Conformation and Shear Viscosity of Polymer Melts under Steady-State Shear Flow
Yuhi Sakamaki, Shota Goto, Kang Kim +1
The rheological behavior of polymer melts is strongly influenced by parameters such as chain length, chain stiffness, and architecture. In particular, shear thinning, characterized…