Electric equipment industry
Recent studies have explored the unique properties of uranium mononitride (UN), a potential advanced nuclear fuel with high thermal conductivity and high fissile density. Researchers at North Carolina State University (NC State), supported by Westinghouse Electric Company and the United States Department of Energy (DOE), have conducted molecular dynamics (MD)
Energy conservation
Scientists at Xi'an Jiaotong University in China have made a significant contribution to the field of nanotechnology by developing a new type of anti-icing surface. The researchers have created a hydrophobic photothermal surface covered with cilia, including mesoporous shell-core Fe3O4 nanoparticles, which rapidly heat up and achieve a
Molecular dynamics
Researchers at the University of Alberta have made a groundbreaking discovery in the field of physics, shedding light on the molecular-level mechanisms governing olefin solubility in polyethylene. Using molecular dynamics simulations, the team has revealed a complex interplay between ethylene, 1-hexene, and polyethylene, leading to a deeper understanding of the
Simulation
Researchers from the Macau University of Science and Technology have developed a novel pipeline, MPBuild, that facilitates the high-fidelity simulation of membrane proteins, which serve as targets for 50% of FDA-approved drugs. The automated pipeline streamlines the system preparation process, enabling rapid characterization of these proteins via molecular dynamics simulation.
Chromatography
Researchers from Vrije Universiteit Brussel (VUB) in Brussels, Belgium have developed a new approach to modeling chromatographic enantioseparations using ensemble steric and electrostatic chirality (ESEC) descriptors. This innovative method has been shown to predict the chromatographic separation of enantiomers with high accuracy, even for structurally diverse pharmaceuticals. The study'
Molecular dynamics
Researchers at the University of Tehran have conducted an in-depth study on the thermal conductivity of pristine graphene and its functionalized variants under different tensile and compressive strains. The study found that pristine graphene exhibits exceptional thermal conductivity of up to 165.71 W/m K, while functionalized graphene, particularly
Molecular dynamics
Researchers at the University of Tehran have made a significant discovery in the field of high entropy alloys, a new class of materials introduced in 2004. By using molecular dynamics simulations, the team was able to study the behavior of these alloys at the atomic scale and shed light on
Molecular dynamics
Research conducted at South Ural State University in Chelyabinsk, Russia, has provided new insights into carboxylic ester hydrolases, enzymes that play a crucial role in various biological processes. The study, published in ChemistrySelect, investigated the conformation of a new imidazole derivative (BMPI) and its potential as an inhibitor of microbial
Molecular dynamics
Researchers at Chongqing Jiaotong University have made a groundbreaking discovery in the field of physics, uncovering the molecular mechanism underlying the enhanced compatibility of epoxy asphalt through molecular dynamics simulations. The study, funded by the National Key Research and Development Program Project and the National Natural Science Foundation of China
Molecular dynamics
Researchers from the School of Energy Science and Engineering have published a groundbreaking study on the physics of fluids, detailing a mesoscopic kinetic model that bridges the gap between microscopic molecular interactions and macroscopic thermodynamic properties. The model, validated by consistent lattice Boltzmann modeling, has been hailed as a significant
Molecular dynamics
Researchers at Guangxi University have explored the integration of graphene and nano-silica in asphalt modification, revealing a significant enhancement in mechanical performance. The study utilized a combination of molecular dynamics (MD) simulation and experimental analysis to investigate the structural behavior and mechanical properties of the composite-modified asphalt. Funded by the
Molecular dynamics
Research into the impact of temperature on the electrochemical properties of supercapacitors has yielded promising results, indicating stability in electric double layer structure and capacitance variations below 13% when using graphene electrodes and [emim] [BF4] electrolyte. The study, conducted by researchers at the Federal University Goias, employed classical molecular dynamics
