Advanced Engineering Materials, EarlyView.Molecular dynamics is used to investigate structure refinement during severe plastic deformation. The results show similitude with experimental data. Molecular dynamics simulations of severe plastic deformation of monocrystalline and polycrystalline samples by multiaxial compression of aluminum are carried out.
Roberto B. Figueiredo
wiley +1 more source
Reaction prediction via atomistic simulation: from quantum mechanics to machine learning. [PDF]
iScience, 2021 Kang PL, Liu ZP.
europepmc +1 more source
Enhancing Low‐Temperature Performance of Sodium‐Ion Batteries via Anion‐Solvent Interactions
Advanced Functional Materials, EarlyView.DOL is introduced into electrolytes as a co‐solvent, increasing slat solubility, ion conductivity, and the de‐solvent process, and forming an anion‐rich solvent shell due to its high interaction with anion. With the above virtues, the batteries using this electrolyte exhibit excellent cycling stability at low temperatures. Abstract Sodium‐ion batteries
Cheng Zheng +7 more
wiley +1 more source
The influence of single-point mutation D614G on the binding process between human angiotensin-converting enzyme 2 and the SARS-CoV-2 spike protein-an atomistic simulation study. [PDF]
RSC Adv, 2023 Shi C, Jiao Y, Yang C, Sun Y.
europepmc +1 more source
Advanced Functional Materials, EarlyView.An all‐in‐one analog AI accelerator is presented, enabling on‐chip training, weight retention, and long‐term inference acceleration. It leverages a BEOL‐integrated CMO/HfOx ReRAM array with low‐voltage operation (<1.5 V), multi‐bit capability over 32 states, low programming noise (10 nS), and near‐ideal weight transfer.
Donato Francesco Falcone +11 more
wiley +1 more source
Phase transformation and subsurface damage formation in the ultrafine machining process of a diamond substrate through atomistic simulation. [PDF]
Sci Rep, 2021 Nguyen VT, Fang TH.
europepmc +1 more source
Magnetic Control of Chiral Hybridized Phonon Magnetic Moments in Ferrimagnets Fe2‐xZnxMo3O8
Advanced Functional Materials, EarlyView.Helicity‐resolved magneto‐Raman spectroscopy reveals magnetic control of chiral phonon magnetic moments in polar ferrimagnet (ZnxFe2−xMo3O₈). Large spontaneous zero‐field phonon splittings, selective phonon–magnon coupling, and asymmetric Zeeman responses demonstrate that phonon chirality is governed by magnon‐phonon coupling and magnetization.
Youngsu Choi +8 more
wiley +1 more source
Slight Truncation Changes in Iron Oxide Nanocubes Strongly Affect Their Magnetic Properties
Advanced Functional Materials, EarlyView.Subtle variations in nanoparticle morphology can lead to significant changes in functional properties. An automated shape‐fitting method captures minor differences in corner truncation between iron oxide nanocubes of similar sizes synthesized under identical conditions, revealing pronounced disparities in their magnetic and hyperthermia behavior ...
Kingsley Poon +7 more
wiley +1 more source
Atomistic modeling of high energy irradiation in semiconductors
This project aims to develop atomistic models based on physical mechanisms that are predictive and computationally efficient for simulating high-energy irradiation processes in semiconductors. In particular, irradiation with very high-energy neutrons and
López Martín, Pedro +5 more
core +1 more source
Advanced Functional Materials, EarlyView.This study reports a microfluidic device with a functionalized surface utilizing a polyoxazoline coating and covalently immobilized gold nanoparticles and anti‐phosphatidylserine antibody. The device efficiently eliminates pre‐apoptotic and apoptotic spermatozoa and yields sperm with substantially improved quality and low DNA damage, offering a simple ...
Soraya Rasi Ghaemi +5 more
wiley +1 more source