Recent progress on graphene-analogous 2D nanomaterials: Properties, modeling and applications
B Liu, K Zhou - Progress in Materials Science, 2019 - Elsevier
Boosted by the great success of graphene, the past decade has witnessed the rapid
development of graphene-analogous two-dimensional (2D) nanomaterials. Despite the high …
development of graphene-analogous two-dimensional (2D) nanomaterials. Despite the high …
New developments in force fields for biomolecular simulations
PS Nerenberg, T Head-Gordon - Current opinion in structural biology, 2018 - Elsevier
Highlights•Biomolecular force fields (FFs) have progressed rapidly in the past five
years.•Fixed-charge FF accuracy has improved, but challenges remain for complex …
years.•Fixed-charge FF accuracy has improved, but challenges remain for complex …
Temperature-pressure phase diagram of confined monolayer water/ice at first-principles accuracy with a machine-learning force field
Understanding the phase behaviour of nanoconfined water films is of fundamental
importance in broad fields of science and engineering. However, the phase behaviour of the …
importance in broad fields of science and engineering. However, the phase behaviour of the …
Transport of shale gas in microporous/nanoporous media: molecular to pore-scale simulations
As the typical unconventional reservoir, shale gas is believed to be the most promising
alternative for the conventional resources in future energy patterns, attracting more and …
alternative for the conventional resources in future energy patterns, attracting more and …
Water-induced strong isotropic MXene-bridged graphene sheets for electrochemical energy storage
Graphene and two-dimensional transition metal carbides and/or nitrides (MXenes) are
important materials for making flexible energy storage devices because of their electrical …
important materials for making flexible energy storage devices because of their electrical …
Complete steric exclusion of ions and proton transport through confined monolayer water
It has long been an aspirational goal to create artificial structures that allow fast permeation
of water but reject even the smallest hydrated ions, replicating the feat achieved by nature in …
of water but reject even the smallest hydrated ions, replicating the feat achieved by nature in …
First-principles molecular dynamics simulations of the spontaneous freezing transition of 2D water in a nanoslit
As with bulk ices, two-dimensional (2D) ices exhibit diverse crystalline structures, and the
majority of these 2D structures have been predicted based on classical molecular dynamics …
majority of these 2D structures have been predicted based on classical molecular dynamics …
Graphynes for water desalination and gas separation
Selective transport of mass through membranes, so‐called separation, is fundamental to
many industrial applications, eg, water desalination and gas separation. Graphynes …
many industrial applications, eg, water desalination and gas separation. Graphynes …
Molecular dynamics simulation investigation on the anti-freezing mechanisms of CSH-GS/GO interfaces
Although graphene sheet (GS) and graphene oxide (GO) are two popular additives for
improving the frost resistance of concrete, unclear anti-icing mechanisms of GS/GO cross …
improving the frost resistance of concrete, unclear anti-icing mechanisms of GS/GO cross …
Phase diagram of water confined by graphene
Z Gao, N Giovambattista, O Sahin - Scientific reports, 2018 - nature.com
The behavior of water confined at the nanoscale plays a fundamental role in biological
processes and technological applications, including protein folding, translocation of water …
processes and technological applications, including protein folding, translocation of water …