Modeling water interactions with graphene and graphite via force fields consistent with experimental contact angles

SR Carlson, O Schullian, MR Becker… - The Journal of Physical …, 2024 - ACS Publications
Accurate simulation models for water interactions with graphene and graphite are important
for nanofluidic applications, but existing force fields produce widely varying contact angles …

Chemical transformations and transport phenomena at interfaces

H Hao, L Ruiz Pestana, J Qian, M Liu… - Wiley …, 2023 - Wiley Online Library
Interfaces, the boundary that separates two or more chemical compositions and/or phases of
matter, alters basic chemical and physical properties including the thermodynamics of …

Nature-inspired design: p-toluenesulfonic acid-assisted hydrothermally engineered wood for solar steam generation

X Zhang, L Yang, B Dang, J Tao, S Li, S Zhao, W Li… - Nano Energy, 2020 - Elsevier
Wood-based solar steam generation devices (W-SSGDs) have enormous potential to
produce pure water by distillation since they are sustainable, easily prepared and green …

Wetting and evaporation of salt-water nanodroplets: A molecular dynamics investigation

J Zhang, MK Borg, K Sefiane, JM Reese - Physical review E, 2015 - APS
We employ molecular dynamics simulations to study the wetting and evaporation of salt-
water nanodroplets on platinum surfaces. Our results show that the contact angle of the …

Going beyond the standard line tension: Size-dependent contact angles of water nanodroplets

M Kanduč - The Journal of chemical physics, 2017 - pubs.aip.org
The dependence of the contact angle on the size of a nanoscopic droplet residing on a flat
substrate is traditionally ascribed solely to line tension. Other contributions, stemming from …

Deposition patterns induced by the evaporation of the cyclic diblock copolymer solution droplet

J Zhang, HW Pei, ZY Sun - Macromolecules, 2024 - ACS Publications
In this work, molecular dynamics simulations are performed to study the deposition patterns
of the cyclic diblock copolymer solution nanodroplet on the solid surface (the wall). We focus …

Molecular dynamics simulation of condensation on nanostructured surface in a confined space

L Li, P Ji, Y Zhang - Applied Physics A, 2016 - Springer
Understanding heat transfer characteristics of phase change and enhancing thermal energy
transport in nanoscale are of great interest in both theoretical and practical applications. In …

Pinning of the contact line during evaporation on heterogeneous surfaces: slowdown or temporary immobilization? Insights from a nanoscale study

J Zhang, F Müller-Plathe, F Leroy - Langmuir, 2015 - ACS Publications
The question of the effect of surface heterogeneities on the evaporation of liquid droplets
from solid surfaces is addressed through nonequilibrium molecular dynamics simulations …

Evaporation of R32/R152a mixtures on the Pt surface: A molecular dynamics study

S Cai, Q Li, C Liu, Y Zhou - International Journal of Refrigeration, 2020 - Elsevier
The refrigerants mixture has a great perspective in the thermal engineering, while the
evaporation of refrigerants mixture still needs to be studied in depth. Therefore, molecular …

Generalized line tension of water nanodroplets

M Kanduč, L Eixeres, S Liese, RR Netz - Physical Review E, 2018 - APS
We compare all-atom simulations of nanoscale water droplets of spherical and cylindrical
morphologies on flat surfaces with tunable polarities. We find that for both morphologies, the …