Construction of high accuracy machine learning interatomic potential for surface/interface of nanomaterials—A review

K Wan, J He, X Shi - Advanced Materials, 2024 - Wiley Online Library
The inherent discontinuity and unique dimensional attributes of nanomaterial surfaces and
interfaces bestow them with various exceptional properties. These properties, however, also …

Confinement Effects on Proton Transfer in TiO2 Nanopores from Machine Learning Potential Molecular Dynamics Simulations

H Kwon, MF Calegari Andrade, S Ardo… - … Applied Materials & …, 2024 - ACS Publications
Improved understanding of proton transfer in nanopores is critical for a wide range of
emerging applications, yet experimentally probing mechanisms and energetics of this …

Integrating machine learning potential and X-ray absorption spectroscopy for predicting the chemical speciation of disordered carbon nitrides

W Jeong, W Sun, MF Calegari Andrade… - Chemistry of …, 2024 - ACS Publications
Precise determination of atomic structural information in functional materials holds
transformative potential and broad implications for emerging technologies. Spectroscopic …

Accuracy of tip4p/2005 and spc/fw water models

JVL Valle, BHS Mendonça, MC Barbosa… - The Journal of …, 2024 - ACS Publications
Water is used as the main solvent in model systems containing bioorganic molecules.
Choosing the right water model is an important step in the study of the biophysical and …

Mechanistic insights into water filling effects on thermal transport of carbon nanotubes from machine learning molecular dynamics

Z Li, J Wang, H Dong, Y Zhou, L Liu, JY Yang - International Journal of Heat …, 2024 - Elsevier
Understanding the behaviors of filling water in narrow carbon nanotubes (CNTs) is critical
for a wide range of emerging technologies, including energy conversion and water …

Atomic scale insights into NaCl nucleation in nanoconfined environments

R Wang, P Tiwary - Chemical Science, 2024 - pubs.rsc.org
In this work we examine the nucleation from NaCl aqueous solutions within nano-confined
environments, employing enhanced sampling molecular dynamics simulations integrated …

Revealing the molecular structures of α-Al2O3 (0001)–water interface by machine learning based computational vibrational spectroscopy

X Du, W Shao, C Bao, L Zhang, J Cheng… - The Journal of Chemical …, 2024 - pubs.aip.org
Solid–water interfaces are crucial to many physical and chemical processes and are
extensively studied using surface-specific sum-frequency generation (SFG) spectroscopy …

Tuning Interfacial Water Friction through Moiré Twist

C Liang, NR Aluru - ACS nano, 2024 - ACS Publications
Foundations of nanofluidics can enable advances in diverse applications such as water
desalination, energy harvesting, and biological analysis. Dynamically manipulating …

Nonlinear Effects of Hydrophobic Confinement on the Electronic Structure and Dielectric Response of Water

MF Calegari Andrade, NR Aluru… - The Journal of Physical …, 2024 - ACS Publications
Fundamental studies of the dielectrics of confined water are critical to understand the ion
transport across biological and synthetic nanochannels. The relevance of these fundamental …

Hydrogen bonding in water under extreme confinement unveiled by nanoscale vibrational spectroscopy and simulations

X Xu, X **, M Kuehne, DL Bao, J Martis, YM Tu… - arxiv preprint arxiv …, 2024 - arxiv.org
Fluids under extreme confinement exhibit distinctly new properties compared to their bulk
analogs. Understanding the structure and intermolecular bonding of confined water lays the …