[HTML][HTML] Classical and reactive molecular dynamics: Principles and applications in combustion and energy systems
Molecular dynamics (MD) has evolved into a ubiquitous, versatile and powerful
computational method for fundamental research in science branches such as biology …
computational method for fundamental research in science branches such as biology …
[HTML][HTML] Atomic-scale understanding of oxidation mechanisms of materials by computational approaches: A review
The urgent requirement of minimising the worldwide cost of corrosion, accompanied by the
increasingly pivotal role of advanced oxide materials, highlights the importance of …
increasingly pivotal role of advanced oxide materials, highlights the importance of …
Mechanical properties of low-molecular-weight peptide hydrogels improved by thiol-ene click chemistry
Y **ong, X Hu, J Ding, X Wang, Z Xue, Y Niu, S Zhang… - Langmuir, 2023 - ACS Publications
Low-molecular-weight peptide hydrogels can be formed by self-assembly through weak
interactions, but the application of the hydrogel is influenced by its weak mechanical …
interactions, but the application of the hydrogel is influenced by its weak mechanical …
[BOOK][B] Molecular dynamics simulation: Fundamentals and Applications
K Zhou, B Liu - 2022 - books.google.com
Molecular Dynamic Simulation: Fundamentals and Applications explains the basic
principles of MD simulation and explores its recent developments and roles in advanced …
principles of MD simulation and explores its recent developments and roles in advanced …
Enhanced high-temperature energy storage performances in polymer dielectrics by synergistically optimizing band-gap and polarization of dipolar glass
Polymer dielectrics play an irreplaceable role in electrostatic capacitors in modern electrical
systems, and have been intensively studied with their polarization and breakdown strength …
systems, and have been intensively studied with their polarization and breakdown strength …
Atomic-scale probing of defect-assisted Ga intercalation through graphene using ReaxFF molecular dynamics simulations
We report a joint theory and experimental investigation on the defect-mediated surface
interactions of gallium (Ga) metals and trimethyl-gallium (TMGa) molecules with graphene. A …
interactions of gallium (Ga) metals and trimethyl-gallium (TMGa) molecules with graphene. A …
Development of a transferable reaxff parameter set for carbon-and silicon-based solid systems
Y Wang, Y Shi, Q Sun, K Lu, M Kubo… - The Journal of Physical …, 2020 - ACS Publications
The performance of carbon-and silicon-based solid lubricants is strongly affected by the
tribochemical reactions, especially with hydrogen and oxygen. Even though understanding …
tribochemical reactions, especially with hydrogen and oxygen. Even though understanding …
On the origins of backscattered solar wind energetic neutral hydrogen from the Moon and Mercury
The surfaces of planetary airless bodies are directly bombarded by solar particles. The most
abundant of those particles are solar wind protons. In the case of the Moon, many in situ …
abundant of those particles are solar wind protons. In the case of the Moon, many in situ …
Development of the ReaxFF reactive force field for inherent point defects in the Si/silica system
We redeveloped the ReaxFF force field parameters for Si/O/H interactions that enable
molecular dynamics (MD) simulations of Si/SiO2 interfaces and O diffusion in bulk Si at high …
molecular dynamics (MD) simulations of Si/SiO2 interfaces and O diffusion in bulk Si at high …
Development and applications of ReaxFF reactive force fields for group-III gas-phase precursors and surface reactions with graphene in metal–organic chemical …
Two-dimensional (2D) materials exhibit a wide range of optical, electronic, and quantum
properties divergent from their bulk counterparts. To realize scalable 2D materials, metal …
properties divergent from their bulk counterparts. To realize scalable 2D materials, metal …