[HTML][HTML] To be or not to be a hydrophobic matrix? the role of coating hydrophobicity on anti-icing behavior and ions mobility of ionic liquids

SG Moghadam, G Momen, E Bakhshandeh… - Chemical Engineering …, 2024 - Elsevier
The demand for anti-icing coatings to endure extremely low temperatures is substantial.
Despite the innovative pioneering research on the anti-icing potential of ionic liquids (ILs) …

Graph-neural-network-based unsupervised learning of the temporal similarity of structural features observed in molecular dynamics simulations

S Ishiai, I Yasuda, K Endo… - Journal of chemical theory …, 2024 - ACS Publications
Classification of molecular structures is a crucial step in molecular dynamics (MD)
simulations to detect various structures and phases within systems. Molecular structures …

Do machine-learning atomic descriptors and order parameters tell the same story? The case of liquid water

ED Donkor, A Laio, A Hassanali - Journal of Chemical Theory and …, 2023 - ACS Publications
Machine-learning (ML) has become a key workhorse in molecular simulations. Building an
ML model in this context involves encoding the information on chemical environments using …

Retarding ice recrystallization by tamarind seed polysaccharide: Investigation in ice cream mixes and insights from molecular dynamics simulation

X Sun, R Guo, T Zhan, Y Kou, X Ma, H Song, W Zhou… - Food …, 2024 - Elsevier
Food hydrocolloids, such as naturally sourced polysaccharide stabilizers, are becoming
potential candidates for retarding ice recrystallization in frozen desserts. Tamarind seed …

Does supercooled water retain its universal nucleation behavior under shear at high pressure?

S Srirangam, M Bhendale, JK Singh - Physical Chemistry Chemical …, 2023 - pubs.rsc.org
Understanding the nucleation of homogeneous flow systems at high pressures is vital in
protein crystallization and cryopreservation, where high pressure prevents the freezing of …

Characterizing surface ice-philicity using molecular simulations and enhanced sampling

SM Marks, Z Vicars, AU Thosar… - The Journal of Physical …, 2023 - ACS Publications
The formation of ice, which plays an important role in diverse contexts ranging from
cryopreservation to atmospheric science, is often mediated by solid surfaces. Although …

[HTML][HTML] Low-temperature friction experiments on ice–salt mixtures: Implications for the strength of ice plate boundaries on Europa

Y Okazaki, S Azuma, D Fukuhara, I Katayama… - Icarus, 2024 - Elsevier
While recent observational studies have suggested that the ice shell on Europa is
undergoing active plate subduction, some theoretical studies have concluded that the high …

[HTML][HTML] In-layer inhomogeneity of molecular dynamics in quasi-liquid layers of ice

I Yasuda, K Endo, N Arai, K Yasuoka - Communications Chemistry, 2024 - nature.com
Quasi-liquid layers (QLLs) are present on the surface of ice and play a significant role in its
distinctive chemical and physical properties. These layers exhibit considerable …

Precisely Controlled Polymerization of Two‐Dimensional Conducting Polymers in Quasi‐Liquid Layer Enables Ultrahigh Sensing Performance

Y Zhu, M Wei, X Ma, H Ma, R Chen… - Macromolecular …, 2024 - Wiley Online Library
Gas sensors based on conducting polymers offer great potential for high‐performance room
temperature applications due to their cost‐effectiveness, high‐sensitivity, and operational …

Binary salt structure classification with convolutional neural networks: Application to crystal nucleation and melting point calculations

HO Scheiber, GN Patey - The Journal of Chemical Physics, 2022 - pubs.aip.org
Convolutional neural networks are constructed and validated for the crystal structure
classification of simple binary salts such as the alkali halides. The inputs of the neural …