Results 121 to 130 of about 2,903,061 (286)

Atomistic simulations of nanoindentation

Materials Today, 2006
Our understanding of mechanics is pushed to its limit when the functionality of devices is controlled at the nanometer scale. A fundamental understanding of nanomechanics is needed to design materials with optimum properties. Atomistic simulations can bring an important insight into nanostructure-property relations and, when combined with experiments ...
openaire   +1 more source

Polarizable Vanadium Dipoles Promote Water Dissociation on Vanadium‐Based Metal Organic Framework

Advanced Functional Materials, EarlyView.
The polarization of unpaired V 3d electrons weakens the H─O bond to improve water dissociation by the dual Vδ+:O─H and Pλ−:H─O coupling hydrogen bonds formation and relaxation. P@V‐MOF electrocatalyst shows low overpotentials (94 mV in acid, 178 mV in neutral, and 77 mV in alkaline solutions) with excellent stability for effective overall water ...
Xinjuan Liu, Jun Xu, Minmin Fan, Jingcheng Xu, Mengyuan Li, Yun Gong, Weiwei Yang, Lei Li, Yong Zhou, Deqiang Zhao, Yuhua Xue, Xingtao Xu, Chang Q. Sun, Liming Dai   +13 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

Intermediate Resistive State in Wafer‐Scale Vertical MoS2 Memristors Through Lateral Silver Filament Growth for Artificial Synapse Applications

Advanced Functional Materials, EarlyView.
In MOCVD MoS2 memristors, a current compliance‐regulated Ag filament mechanism is revealed. The filament ruptures spontaneously during volatile switching, while subsequent growth proceeds vertically through the MoS2 layers and then laterally along the van der Waals gaps during nonvolatile switching.
Yuan Fa, Milan Buttberg, Ke Ran, Rana Walied Ahmad, Dennis Braun, Lukas Völkel, Jimin Lee, Sofía Cruces, Bart Macco, Bárbara Canto, Holger Lerch, Thorsten Wahlbrink, Holger Kalisch, Michael Heuken, Andrei Vescan, Joachim Mayer, Zhenxing Wang, Ilia Valov, Stephan Menzel, Max C. Lemme   +19 more
wiley   +1 more source

On Determining Continuum Quantities of Non-Equilibrium Processes via Molecular Dynamics Simulations [PDF]

, 2013
In this dissertation, a high-fidelity atomistic-to-continuum link for highly non-equilibrium processes has been established by making several modifications to Hardy’s theory.
Fu, Yao
core  

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

Robust Electrocaloric Performance Enabled by Highly‐Polar Frustrated Nanodomains in NaNbO3‐Based Ferrodistortive Relaxor

Advanced Functional Materials, EarlyView.
P4bm framework in NaNbO3‐Ba(Ti, Hf)O3 ferrodistortive relaxor entails short‐range and highly‐polar ferrodistortive orders. The abundant highly‐polar orders facilitate to increase entropy change, and robust octahedral oxygen tilt enables to impede thermal perturbations.
Feng Li, Changshun Dai, He Qi, Jiecheng Liu, Xiaoming Shi, Heng Zhou, Qiong Yang, Mingsheng Long, Lei Shan, Chunchang Wang, Jianli Wang, Zhenxiang Cheng   +11 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

Regulated Ion‐Diffusion Hydrogels for Subtle and Multimodal Temperature‐Strain Sensing in Wound Monitoring

Advanced Functional Materials, EarlyView.
A soft, dual‐channel hydrogel patch enables simultaneous detection of wound temperature and strain by integrating ion‐diffusion‐mediated thermoelectric and resistive sensing. The conformal design maintains stable performance during motion, capturing subtle inflammatory and mechanical changes for continuous wound monitoring.
Yu Fang, Xinglong Pan, Zhiwei Li, Wanheng Lu, Chang Liu, Yi Zhou, Guo Tian, Ghim Wei Ho   +7 more
wiley   +1 more source

Numerical studies of size effects on resistivity in an oxidized CuAl2 film

Applied Physics Express
By atomistic simulations, we investigated effects of oxidation on resistivity of CuAl _2 , which is expected to be a new interconnect material. Cu/Al/O reactive force field was developed for molecular dynamics (MD) simulations of CuAl _2 oxidation.
Takahisa Tanaka
doaj   +1 more source