Crystal nucleation in liquids: Open questions and future challenges in molecular dynamics simulations

GC Sosso, J Chen, SJ Cox, M Fitzner… - Chemical …, 2016 - ACS Publications
The nucleation of crystals in liquids is one of nature's most ubiquitous phenomena, playing
an important role in areas such as climate change and the production of drugs. As the early …

Water in nanopores and biological channels: a molecular simulation perspective

CI Lynch, S Rao, MSP Sansom - Chemical reviews, 2020 - ACS Publications
This Review explores the dynamic behavior of water within nanopores and biological
channels in lipid bilayer membranes. We focus on molecular simulation studies, alongside …

Stretchable graphene–hydrogel interfaces for wearable and implantable bioelectronics

Y Lu, G Yang, S Wang, Y Zhang, Y Jian, L He, T Yu… - Nature …, 2024 - nature.com
Soft, stretchable and biocompatible conductors are required for on-skin and implantable
electronics. Laser-induced graphene (LIG) can offer tuneable physical and chemical …

Tailoring water structure with high-tetrahedral-entropy for antifreezing electrolytes and energy storage at− 80° C

M Qiu, P Sun, K Han, Z Pang, J Du, J Li, J Chen… - Nature …, 2023 - nature.com
One of unsolved puzzles about water lies in how ion-water interplay affects its freezing point.
Here, we report the direct link between tetrahedral entropy and the freezing behavior of …

Phase diagram of a deep potential water model

L Zhang, H Wang, R Car, WE - Physical review letters, 2021 - APS
Using the Deep Potential methodology, we construct a model that reproduces accurately the
potential energy surface of the SCAN approximation of density functional theory for water …

A droplet-based electricity generator with high instantaneous power density

W Xu, H Zheng, Y Liu, X Zhou, C Zhang, Y Song… - Nature, 2020 - nature.com
Extensive efforts have been made to harvest energy from water in the form of raindrops,,,,–,
river and ocean waves,, tides and others,,,,,,–. However, achieving a high density of …

Realistic phase diagram of water from “first principles” data-driven quantum simulations

SL Bore, F Paesani - Nature communications, 2023 - nature.com
Since the experimental characterization of the low-pressure region of water's phase diagram
in the early 1900s, scientists have been on a quest to understand the thermodynamic …

Systematic comparison of the structural and dynamic properties of commonly used water models for molecular dynamics simulations

SP Kadaoluwa Pathirannahalage… - Journal of Chemical …, 2021 - ACS Publications
Water is a unique solvent that is ubiquitous in biology and present in a variety of solutions,
mixtures, and materials settings. It therefore forms the basis for all molecular dynamics …

Second critical point in two realistic models of water

PG Debenedetti, F Sciortino, GH Zerze - Science, 2020 - science.org
The hypothesis that water has a second critical point at deeply supercooled conditions was
formulated to provide a thermodynamically consistent interpretation of numerous …

Energy-efficient storage of methane and carbon dioxide capture in the form of clathrate hydrates using a novel non-foaming surfactant: An experimental and …

E Sadeh, A Farhadian, A Mohammadi… - Energy Conversion and …, 2023 - Elsevier
In recent decades, both rising energy demand and increasing population have led to a
significant increase in atmospheric carbon dioxide (CO 2). Natural gas, the primary source of …