Results 51 to 60 of about 81,085 (254)
Atomistic simulation of the diffusion behavior in Al-Fe
Nuclear Materials and Energy, 2021 The diffusion behavior of the Al-Fe system was investigated by a classical molecular dynamics simulation for simulating the Al coating process on Fe. Two bulks were built as the model: one bulk contained Al atoms and the other was made from Fe atoms. The
Junaidi Syarif +2 more
doaj +1 more source
Structure and spectroscopy of surface defects from scanning force spectroscopy: theoetical predictions [PDF]
, 2000 A possibility to study surface defects by combining noncontact scanning force microscopy (SFM) imaging with atomically resolved optical spectroscopy is demonstrated by modeling an impurity Cr3+ ion at the MgO(001) surface with a SFM tip.
Kantorovich, LN +2 more
core
FEBS Open Bio, EarlyView.ERα splice variant ERα∆7 lacks the C‐terminus, and its expression may change phenotypes of breast cancers. Our results showed that ERα∆7 is found in the luminal A subtype, and elevated ERα∆7 levels are linked to improved cell survival with lower proliferation and migration.
Long Wai Tsui +10 more
wiley +1 more source
Molecular dynamics simulation of the dynamical mechanical analysis of polybutadiene
Polymer Testing, 2022 Dynamical mechanical analysis (DMA) is an experimental technique to characterize the viscoelastic behavior of thermoplastic polymers versus the frequency, temperature, etc.
Sadollah Ebrahimi +2 more
doaj +1 more source
Coupling different levels of resolution in molecular simulations
, 2009 Simulation schemes that allow to change molecular representation in a subvolume of the simulation box while preserving the equilibrium with the surrounding introduce conceptual problems of thermodynamic consistency.
Kremer, Kurt +3 more
core +1 more source
FEBS Open Bio, EarlyView.Evolutionary analysis across 32 placental mammals identified positive selection at residues H148 and W149 in the immune receptor FcγR1. Ancestral reconstruction combined with molecular dynamics simulations reveals how these mutations may influence receptor structure and dynamics, providing insight into the evolution of antibody recognition and immune ...
David A. Young +7 more
wiley +1 more source
TorchSim: an efficient atomistic simulation engine in PyTorch
AI for ScienceWe introduce TorchSim, an open-source atomistic simulation engine tailored for the machine learned interatomic potential (MLIP) era. By rewriting core atomistic simulation primitives in PyTorch, TorchSim can achieve orders of magnitude acceleration for ...
Orion Cohen +8 more
doaj +1 more source
Simulation of the maturation process cystein-silver solution [PDF]
Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов, 2018 In this paper, the process of maturation of an aqueous solution of L-cysteine and silver nitrate using the method of atomistic molecular dynamics is investigated. To study the maturation process, an atomistic model of the solution was developed.
P.O. Baburkin +3 more
doaj +1 more source
The Evolution of Solid Oxide Fuel Cell Materials
Applied Sciences, 2023 Solid oxide fuel cells (SOFCs) are a key component of the future energy landscape. Although there is considerable research on the physical properties and technology of classic oxide materials for electrode and electrolytes in SOFCs, the field is very ...
Alexander Chroneos +3 more
doaj +1 more source
Advanced Engineering Materials, Volume 27, Issue 6, March 2025.ErB4 and NdB4 nanostructured powders are produced by mechanochemical synthesis. 5 h mechanical alloying and 4 M HCl acid leaching are used in the production. ErB4 and NdB4 powders exhibit maximum magnetization of 0.4726 emu g−1 accompanied with an antiferromagnetic‐to‐paramagnetic phase transition at about TN = 18 K and 0.132 emu g−1 with a maximum at ...
Burçak Boztemur +5 more
wiley +1 more source