Results 101 to 110 of about 32,414 (264)

Nonequilibrium Thermodynamics of Polymeric Liquids via Atomistic Simulation. [PDF]

Entropy (Basel), 2022
Edwards BJ, Nafar Sefiddashti MH, Khomami B.   +2 more
europepmc   +1 more source

In Situ Micromechanical Study of Bimodal γ′–γ″ Precipitate Assemblies in Ni–Cr–Al–Nb Superalloy

Advanced Engineering Materials, EarlyView.
A Ni–Cr–Al–Nb superalloy with a bimodal γ′–γ″ precipitate distribution is developed. Composite precipitate assemblies form through heterogeneous nucleation, effectively impeding dislocation motion. Micropillar compression reveals high strength at room and elevated temperatures, governed by precipitate shearing, with coupled faulting mechanisms ...
Ujjval Bansal, Tae‐Hyeok Kang, Pyuck‐Pa Choi, Subin Lee, Christoph Kirchlechner   +4 more
wiley   +1 more source

Atomistic simulation of protein evolution reveals sequence covariation and time-dependent fluctuations of site-specific substitution rates. [PDF]

PLoS Comput Biol, 2023
Norn C, André I.
europepmc   +1 more source

ATOMISTIC MODELLING OF MAGNETISATION REVERSAL PROCESSES IN RECORDING MEDIA [PDF]

, 2013
Magnetic materials used in the magnetic recording industry have been developed for several decades. However, since the areal recording desity is increased to around 1 Tbit/in2,some new physical challenges have become clear: particularly the need of using
Fan, Weijia
core  

Simulation of screw dislocations in wadsleyite

, 2010
The structure and energies of the cores of [100] and [001] screw dislocations in wadsleyite \left(\beta-Mg{_2}SiO{_4}\right) are calculated using a cluster-based combined elastic-atomistic method and a new parameterized interatomic potential model.
Walker, AM, Walker, A.M.
core   +1 more source

Toward Knowledge‐Based Workflows: A Semantic Approach to Atomistic Simulations for Mechanical and Thermodynamic Properties

Advanced Engineering Materials, EarlyView.
Knowledge‐based atomistic workflows are presented for mechanical and thermodynamic properties. By coupling modular simulations with ontology‐aligned metadata and provenance, Fe case studies on elastic behavior, defects, thermal properties, and Hall–Petch strengthening reveal how FAIR, queryable, and reusable simulation data can be generated. Mechanical
Abril Azócar Guzmán, Hoang‐Thien Luu, Sarath Menon, Tilmann Hickel, Nina Merkert, Stefan Sandfeld   +5 more
wiley   +1 more source

Study on the Hydrogen Embrittlement of Nanograined Materials with Different Grain Sizes by Atomistic Simulation. [PDF]

Materials (Basel), 2022
Li J, Wu Z, Wang F, Zhang L, Zhou C, Lu C, Teng L, Lin Q.   +7 more
europepmc   +1 more source

Electrochemical Behavior of Flame‐Sprayed Sc‐Doped AlCoCrFeMo High‐Entropy Alloy Coatings in 3.5% Sodium Chloride Solution

Advanced Engineering Materials, EarlyView.
Scandium (Sc)‐doped AlCoCrFeMo HEA coatings are fabricated via flame spraying with 0.1, 0.3, and 0.5 wt% Sc additions. Among these, the HEA‐Sc0.3 coating exhibits the highest corrosion resistance, indicated by a more positive corrosion potential and lower current density.
Pankaj Kumar, Akash Vyas, Mohammad Aatif Qazi, Nashit Jalal, Maria Ophelia Jarligo, Mostafa Yakout, Jing Liu, André McDonald   +7 more
wiley   +1 more source

Atomistic Simulation of Water Incorporation and Mobility in Bombyx mori Silk Fibroin. [PDF]

ACS Omega, 2021
Haskew MJ, Deacon B, Yong CW, Hardy JG, Murphy ST.   +4 more
europepmc   +1 more source

Molecular Dynamics Studies of Shape Memory Polymers: From Bead–Spring Models to Atomistic Simulations

Advanced Engineering Materials, EarlyView.
Coarse‐grained (left) and atomistic (right) models of the shape memory polymer ESTANE ETE 75DT3 are shown schematically. The two representations bridge molecular detail and mesoscopic description. Both models capture shape memory behavior, linking segmental mobility and conformational relaxation of anisotropic chains to macroscopic recovery, and ...
Fathollah Varnik
wiley   +1 more source