Results 251 to 260 of about 6,542,741 (296)
Some of the next articles are maybe not open access.
MD-Simulations on Metallic Alloys
2014Strengthening effects in solid materials depend on different mechanisms, which have been analyzed empirically since very long time. The here presented work shows the investigation on atomistic length scale of precipitate hardening, with detailed look on dislocation obstacle interactions, and grain-boundary-strengthening using Molecular Dynamics to ...
Martin Hummel +3 more
openaire +1 more source
Study of boiling heat transfer on concave hemispherical nanostructure surface with MD simulation
International Journal of Heat and Mass Transfer, 2019The cooling process on superheated surface at nanoscale is significantly distinct from that at macroscale or microscale. In this work, the boiling phenomena of liquid argon thin film on concave hemispherical nanostructure surfaces have been investigated ...
Runkeng Liu, Zhenyu Liu
semanticscholar +1 more source
, 2020
The adsorption and corrosion inhibition performance of two benzimidazole derivatives, namely:2-(allylthio)-1H-benzo[d]imidazole (SHA) and bis((1H-benzo[d]imidazole-2-yl)thio)methane (BB1C) were studied as a corrosion inhibitors for mild steel (MS) in 1.0
E. Ech-chihbi +10 more
semanticscholar +1 more source
The adsorption and corrosion inhibition performance of two benzimidazole derivatives, namely:2-(allylthio)-1H-benzo[d]imidazole (SHA) and bis((1H-benzo[d]imidazole-2-yl)thio)methane (BB1C) were studied as a corrosion inhibitors for mild steel (MS) in 1.0
E. Ech-chihbi +10 more
semanticscholar +1 more source
ULK1 kinase domain MD simulations
2019Collection of simulations used in the publication A pan-cancer assessment of alterations of the kinase domain of ULK1, an upstream regulator of autophagy. Kumar M, Papaleo E. Sci Rep. 2020 Sep 10;10(1):14874. doi: 10.1038/s41598-020-71527-4. PMID: 32913252 . The script and input files can be found in the associated Github repository of our group: https:
Papaleo, Elena, mukesh kumar,
openaire +1 more source
Journal of Biomolecular Structure and Dynamics, 2020
This study introduces a computational method to design a new aptamer with higher binding affinity to a special target in comparison with the experimentally available aptamers.
Zahra Khoshbin, M. Housaindokht
semanticscholar +1 more source
This study introduces a computational method to design a new aptamer with higher binding affinity to a special target in comparison with the experimentally available aptamers.
Zahra Khoshbin, M. Housaindokht
semanticscholar +1 more source
AIP Conference Proceedings, 2004
The microscopic approach applied to shock‐induced phenomena has often brought new understanding of the relevant physical and chemical processes. The interaction of a shock wave with pre‐existing structural or chemical defects in a material can lead to the formation of hot spots, i.e. local regions of significant over heating. These hot spots play a key
openaire +1 more source
The microscopic approach applied to shock‐induced phenomena has often brought new understanding of the relevant physical and chemical processes. The interaction of a shock wave with pre‐existing structural or chemical defects in a material can lead to the formation of hot spots, i.e. local regions of significant over heating. These hot spots play a key
openaire +1 more source
Building an MD Simulation Program
2013In this chapter, we will focus on how to build a molecular dynamics (MD) simulation program using three important parameters for an atom: forces, velocities and positions. There are many different equations available for calculating the parameters of an atom in an MD simulation program, depending on the level of the accuracy that we would like to ...
Melvin Choon Giap Lim, ZhaoWei Zhong
openaire +1 more source
Molecular dynamics (MD) simulations for polymers
Journal of Physics: Condensed Matter, 1990The authors review some recent MD simulations for polymer melts. For the melt chains of up to six entanglement lengths are taken into account. The data strongly support the reptation picture.
Kremer, K., Grest, G.
openaire +2 more sources
MD Simulations and X-Ray Scattering
In the present chapter, the link between Molecular Dynamics, one of the most renowned simulation techniques in the world of statistical physics, and X-Ray diffraction, probably the most powerful and non-destructive technìque to assess the structure of materials of any kind, is examined. After a brief survey of classical (force field-based) and quantumGontrani L. +4 more
openaire +4 more sources
Effect of filler on thermodynamic and mechanical behaviour of asphalt mastic: a MD simulation study
International Journal of Pavement Engineering, 2018To fully understand the filler reinforcement mechanism in asphalt mastic, molecular dynamic (MD) simulation was adopted to explore the effect of mineral filler on the structural, thermodynamic and mechanical properties of asphalt mastic.
Xingyi Zhu +4 more
semanticscholar +1 more source