[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] Insights into the thermal stability and conversion of carbon-based materials by using ReaxFF reactive force field: Recent advances and future directions
Molecular simulations based on reactive force-fields (ReaxFF) have been applied as a
powerful tool for exploring the dynamics evolution of complex carbonaceous materials. A …
powerful tool for exploring the dynamics evolution of complex carbonaceous materials. A …
Roadmap for focused ion beam technologies
The focused ion beam (FIB) is a powerful tool for fabrication, modification, and
characterization of materials down to the nanoscale. Starting with the gallium FIB, which was …
characterization of materials down to the nanoscale. Starting with the gallium FIB, which was …
[HTML][HTML] Exploring the development and applications of sustainable natural fiber composites: A review from a nanoscale perspective
As a result of global sustainable development, natural fiber composites (NFCs) have
become increasingly attractive due to their remarkable performance, novel functionality, and …
become increasingly attractive due to their remarkable performance, novel functionality, and …
Molecular simulations to elucidate transport phenomena in polymeric membranes
Despite decades of dominance in separation technology, progress in the design and
development of high-performance polymer-based membranes has been incremental …
development of high-performance polymer-based membranes has been incremental …
Accurate Force Fields for Atomistic Simulations of Oxides, Hydroxides, and Organic Hybrid Materials up to the Micrometer Scale
The simulation of metals, oxides, and hydroxides can accelerate the design of therapeutics,
alloys, catalysts, cement-based materials, ceramics, bioinspired composites, and glasses …
alloys, catalysts, cement-based materials, ceramics, bioinspired composites, and glasses …
Upgrading carbonaceous materials: Coal, tar, pitch, and beyond
Heavy carbonaceous materials (HCMs) such as coal are mostly used for nonrenewable
power generation, while derivatives such as tar and pitch are often discarded by-products …
power generation, while derivatives such as tar and pitch are often discarded by-products …
JAX-ReaxFF: a gradient-based framework for fast optimization of reactive force fields
The reactive force field (ReaxFF) model bridges the gap between traditional classical
models and quantum mechanical (QM) models by incorporating dynamic bonding and …
models and quantum mechanical (QM) models by incorporating dynamic bonding and …
Harnessing deep learning for optimization of lennard-jones parameters for the polarizable classical drude oscillator force field
The outcomes of computational chemistry and biology research, including drug design, are
significantly influenced by the underlying force field (FF) used in molecular simulations …
significantly influenced by the underlying force field (FF) used in molecular simulations …
Modeling and simulations for 2D materials: a ReaxFF perspective
Recent advancements in the field of two-dimensional (2D) materials have led to the
discovery of a wide range of 2D materials with intriguing properties. Atomistic-scale …
discovery of a wide range of 2D materials with intriguing properties. Atomistic-scale …