Thermal performance of bio‐nanofluid dihydrolevoglucosenone: Experimental and atomistic simulation investigations
Sign Up to like & getrecommendations! Published in 2024 at "AIChE Journal"
DOI: 10.1002/aic.18718
Abstract: This work presents findings on using a bio‐nanofluid‐containing Cyrene as a potential bio‐organic thermal base fluid. The fluid thermal properties can be enhanced with 0.03 vol% carboxylic functionalized multiwalled carbon nanotube (MWCNT‐COOH) to boost its heat… read more here.
Keywords: atomistic simulation; bio nanofluid; bio; thermal performance ... See more keywords
Atomistic Simulation-Driven Design of STM Tips for NiCp2 Adsorption and Spin-State Modulation.
Sign Up to like & getrecommendations! Published in 2025 at "Small"
DOI: 10.1002/smll.202508320
Abstract: Abstract Despite the widespread use of scanning tunneling microscopy (STM) in atomic‐scale investigations, the influence of the tip's atomic structure remains insufficiently characterized. This study addresses the issue by analyzing the electronic and magnetic properties… read more here.
Keywords: stm tips; atomistic simulation; spin state; spin ... See more keywords
Atomistic simulation study of tensile deformation in nanocrystalline and single-crystal Au
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-017-3295-y
Abstract: The effect of notch size (r) on nanocrystalline (NC) and single-crystal (SC) Au at a temperature of 300 K under tension testing is studied using molecular dynamics simulations based on the many-body embedded-atom potential. The… read more here.
Keywords: atomistic simulation; single crystal; simulation study; deformation ... See more keywords
Atomistic simulation study of favored compositions of Ni-Nb-Al metallic glasses
Sign Up to like & getrecommendations! Published in 2018 at "Science China Technological Sciences"
DOI: 10.1007/s11431-018-9342-3
Abstract: This study investigates the formation process of Ni-Nb-Al metallic glasses. To this end, a long-range n-body potential was constructed for the Ni-Nb-Al ternary metal system, and applied to atomistic simulations. The simulations not only showed… read more here.
Keywords: metallic glasses; atomistic simulation; glass formation; study ... See more keywords
Atomistic simulation of the tension/compression response of textured nanocrystalline HCP Zr
Sign Up to like & getrecommendations! Published in 2017 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2016.12.038
Abstract: Abstract Molecular dynamics virtual tension/compression tests were performed to study the deformation mechanisms in nanocrystalline (15–38 nm grain size) 50 grains HCP Zr columnar samples with random [1 −1 0 0] prismatic and [0 0 0 1] basal textures. Two different embedded… read more here.
Keywords: atomistic simulation; simulation tension; compression; tension compression ... See more keywords
Atomistic simulation of Si-Au melt crystallization with novel interatomic potential
Sign Up to like & getrecommendations! Published in 2018 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2017.09.054
Abstract: Abstract In this work we studied crystallization of the liquid Si-Au system at rapid cooling. For this purpose we performed atomistic simulation with novel interatomic potential. Results of the simulations showed that crystallization proceeds in… read more here.
Keywords: atomistic simulation; simulation melt; crystallization; interatomic potential ... See more keywords
Optimized interatomic potential for atomistic simulation of Zr-Nb alloy
Sign Up to like & getrecommendations! Published in 2021 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2021.110581
Abstract: Abstract We present a new classical interatomic potential for a study of the binary Zr-Nb system, taking into account a wide range of the components concentrations. The potential was developed by virtue of the force-matching… read more here.
Keywords: atomistic simulation; interatomic potential; optimized interatomic; potential atomistic ... See more keywords
Atomistic simulation study of the ferroelectric and paraelectric phases of the hexagonal RMnO3 (R = Er, Tm, Yb, Lu, In and Sc) family
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Solid State Chemistry"
DOI: 10.1016/j.jssc.2018.09.048
Abstract: Abstract A set of interatomic potential parameters for modeling the hexagonal manganites h-RMnO3 (R = Er, Tm, Yb, In and Sc) was developed. The structural properties in the ferroelectric (FE) phase were studied, that is,… read more here.
Keywords: atomistic simulation; rmno3 family; study; pressure ... See more keywords
Atomistic simulation of the surface configuration of the Ni–Re cluster
Sign Up to like & getrecommendations! Published in 2021 at "Thin Solid Films"
DOI: 10.1016/j.tsf.2021.138938
Abstract: Abstract The atomistic simulation of the diffusion and growth processes of the Re adatom on the Wulff1289 Ni cluster was preformed via molecular dynamics methods. The nudged elastic band method was used to calculate the… read more here.
Keywords: atomistic simulation; simulation surface; diffusion; configuration ... See more keywords
Atomistic Simulation-Based Cohesive Zone Law of Hydrogenated Grain Boundaries of Graphene
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.0c04122
Abstract: The impact of hydrogenation on the fracture toughness and strength of grain boundaries in graphene are studied. Molecular dynamics (MD) modeling are used to extract the traction–separation laws of ... read more here.
Keywords: atomistic simulation; simulation based; grain boundaries; boundaries graphene ... See more keywords
Effect of Aspect Ratio on Multiparticle Auger Recombination in Single-Walled Carbon Nanotubes: Time Domain Atomistic Simulation.
Sign Up to like & getrecommendations! Published in 2018 at "Nano letters"
DOI: 10.1021/acs.nanolett.7b03150
Abstract: Many-particle Auger-type processes are common in nanoscale materials due to a combination of high densities of states that can support multiple excitations and substantial Coulomb coupling between charges enhanced by quantum confinement. Auger decay dynamics… read more here.
Keywords: atomistic simulation; auger; time domain; time ... See more keywords