Metal ion modeling using classical mechanics
Metal ions play significant roles in numerous fields including chemistry, geochemistry,
biochemistry, and materials science. With computational tools increasingly becoming …
biochemistry, and materials science. With computational tools increasingly becoming …
[HTML][HTML] Experimental studies, molecular simulation and process modelling\simulation of adsorption-based post-combustion carbon capture for power plants: A state …
Adsorption-based post-combustion carbon capture is a promising emerging technology for
capturing CO 2 emissions from fossil-fueled power plants due to the ease of adsorbent …
capturing CO 2 emissions from fossil-fueled power plants due to the ease of adsorbent …
Hydrogen bond network connectivity in the electric double layer dominates the kinetic pH effect in hydrogen electrocatalysis on Pt
The origin of the large kinetic pH effect in hydrogen electrocatalysis, that is, the
approximately two orders of magnitude decrease in reaction kinetics when moving from acid …
approximately two orders of magnitude decrease in reaction kinetics when moving from acid …
LAMMPS-a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales
Since the classical molecular dynamics simulator LAMMPS was released as an open source
code in 2004, it has become a widely-used tool for particle-based modeling of materials at …
code in 2004, it has become a widely-used tool for particle-based modeling of materials at …
Depolymerization of plastics by means of electrified spatiotemporal heating
Depolymerization is a promising strategy for recycling waste plastic into constituent
monomers for subsequent repolymerization. However, many commodity plastics cannot be …
monomers for subsequent repolymerization. However, many commodity plastics cannot be …
Molybdenum disulfide transistors with enlarged van der Waals gaps at their dielectric interface via oxygen accumulation
Two-dimensional molybdenum disulfide (MoS2) is a potential alternative channel material to
silicon for future scaled transistors. Scaling down the gate dielectric and maintaining a high …
silicon for future scaled transistors. Scaling down the gate dielectric and maintaining a high …
Understanding hydrogen electrocatalysis by probing the hydrogen-bond network of water at the electrified Pt–solution interface
Rational construction of the electrode–solution interface where electrochemical processes
occur is of paramount importance in electrochemistry. Efforts to gain better control and …
occur is of paramount importance in electrochemistry. Efforts to gain better control and …
Subnano-sized silicon anode via crystal growth inhibition mechanism and its application in a prototype battery pack
Due to the large volume variation of high-capacity alloy-based anodes during cycling, it is
desirable to use small anode particles for an extended battery cycle life. However, it is still …
desirable to use small anode particles for an extended battery cycle life. However, it is still …
Complex reaction processes in combustion unraveled by neural network-based molecular dynamics simulation
Combustion is a complex chemical system which involves thousands of chemical reactions
and generates hundreds of molecular species and radicals during the process. In this work …
and generates hundreds of molecular species and radicals during the process. In this work …
Manipulating the triboelectric surface charge density of polymers by low-energy helium ion irradiation/implantation
Triboelectric materials and their modification methods are the cornerstones for fabricating
triboelectric nanogenerators (TENGs). Numerous modification methods have been …
triboelectric nanogenerators (TENGs). Numerous modification methods have been …