Applying Classical, Ab Initio, and Machine-Learning Molecular Dynamics Simulations to the Liquid Electrolyte for Rechargeable Batteries
Rechargeable batteries have become indispensable implements in our daily life and are
considered a promising technology to construct sustainable energy systems in the future …
considered a promising technology to construct sustainable energy systems in the future …
Review on nanoporous composite phase change materials: Fabrication, characterization, enhancement and molecular simulation
Solid-liquid phase change material (PCM) is the key factor for the development of thermal
energy storage (TES) technology, which substantially contributes to the utilization of …
energy storage (TES) technology, which substantially contributes to the utilization of …
A simple AIMD approach to derive atomic charges for condensed phase simulation of ionic liquids
The atomic charges for two ionic liquids (ILs), 1-n-butyl-3-methylimidazolium
hexafluorophosphate ([BMIM][PF6]) and 1-ethyl-3-methylimidazolium hexafluorophosphate …
hexafluorophosphate ([BMIM][PF6]) and 1-ethyl-3-methylimidazolium hexafluorophosphate …
A Knowledge–Data Dual‐Driven Framework for Predicting the Molecular Properties of Rechargeable Battery Electrolytes
Develo** rechargeable batteries that operate within a wide temperature range and
possess high safety has become necessary with increasing demands. Rapid and accurate …
possess high safety has become necessary with increasing demands. Rapid and accurate …
A general guidebook for the theoretical prediction of physicochemical properties of chemicals for regulatory purposes
The REACH regulation (recent EU regulation for “Registration, Evaluation, Authorization,
and Restriction of Chemicals”) entered its product-recording phase after December 2008. 1 …
and Restriction of Chemicals”) entered its product-recording phase after December 2008. 1 …
A comprehensive investigation on the accuracy and efficiency of methods for melting temperature calculation using molecular dynamics simulations
X Wang, M Yang, X Gai, Y Sun, B Cao, J Chen… - Journal of Molecular …, 2024 - Elsevier
Abstract Machine learning approaches have been extensively applied to improve the
accuracy and reliability of potentials, addressing inherent limitations in molecular dynamics …
accuracy and reliability of potentials, addressing inherent limitations in molecular dynamics …
Molecular mechanisms by which tetrahydrofuran affects CO2 hydrate Growth: Implications for carbon storage
Gas hydrates have attracted significant fundamental and applied interests due to their
important role in various technological and environmental processes. More recently, gas …
important role in various technological and environmental processes. More recently, gas …
Continuous gas-phase synthesis of core–shell nanoparticles via surface segregation
Synthesis methods of highly functional core@ shell nanoparticles with high throughput and
high purity are in great demand for applications, including catalysis and optoelectronics …
high purity are in great demand for applications, including catalysis and optoelectronics …
Equilibrium phase behavior of a continuous-space microphase former
Periodic microphases universally emerge in systems for which short-range interparticle
attraction is frustrated by long-range repulsion. The morphological richness of these phases …
attraction is frustrated by long-range repulsion. The morphological richness of these phases …
Importance of dispersion forces for prediction of thermodynamic and transport properties of some common ionic liquids
An extensive study of interaction energies in ion pairs of pyrrolidinium and imidazolium ionic
liquids is presented. The Cnmpyr and Cnmim cations with varying alkyl chains from Methyl …
liquids is presented. The Cnmpyr and Cnmim cations with varying alkyl chains from Methyl …