Results 111 to 120 of about 8,369 (238)

Deformation, Creep, and Dynamics in Glassy Ionomers

Journal of Polymer Science, EarlyView.
Ionic architecture tunes the inelastic deformation of glassy ionomers. Simulations show that ionic associations leave the small‐strain elastic baseline nearly unchanged, but strongly reinforce yielding, strain hardening, and creep resistance. Polyampholyte architectures suppress nonaffine mobility and stress‐induced fluidization most effectively by ...
Nazanin Sadeghi, Fardin Khabaz
wiley   +1 more source

Deciphering Molecular Charge Anisotropy: The Case of Antibody Solutions

Small, EarlyView.
Molecular charge anisotropy emerges as a key determinant of antibody solution behavior. A multiscale framework combining electrostatic mapping, coarse‐grained simulations, and machine‐learning‐assisted optimization identifies charge patterns that reproduce experimental structure factors and predict collective properties across concentration, revealing ...
Fabrizio Camerin, Susana Marín‐Aguilar, Anna Stradner, Peter Schurtenberger, Emanuela Zaccarelli   +4 more
wiley   +1 more source

Feedback Control in Molecular Dynamics Simulations using LAMMPS [PDF]

LAMMPS, an acronym for Large-scale Atomic and Molecular Massively Parallel Simulator, is a widely used open-source tool for high-fidelity molecular dynamics (MD) simulations. In this paper, we take the initial steps towards using LAMMPS for synthesis and
Do L., Hurák Z.
core   +1 more source

Ionic Liquids at the Interface With the Transition Metal Dichalcogenide MoS2: Effect of the Chemical Structure on Induced Charge Carrier Density

Small, EarlyView.
Ionic liquid gating of MoS2 channels using [EMIM][TFSI] or [EMIM][BF4] can lead to different carrier densities. [TFSI]‐based systems exhibit steeper voltage decay (compared to [BF4]‐based systems) meaning the potential drops more rapidly across the electric double layer, indicating stronger local electric fields and more efficient charge accumulation ...
Anoir Hamdi, Iréné Amiehe Essomba, Kana Ishisone, Kerstin Falk, Michael Moseler, Ramin Karimi Azari, Tian Lan, Clara Santato, Mauro Boero, Guido Ori, Emanuele Orgiu   +10 more
wiley   +1 more source

Precise Nanoscale Mapping of Electric Fields Across Random Grain Boundaries in Polycrystalline Oxides Using Precession‐Assisted 4D‐STEM

Small, EarlyView.
Correlative singular value decomposition 4D‐STEM analysis of the potential, electric field, and charge density distributions with crystal orientation, strain across grain boundaries in polycrystalline materials. ABSTRACT Space charge layers (SCLs) at grain boundaries play a crucial role in modulating electric fields and thereby influence functional ...
Sangjun Kang, Hyeyoung Cho, Maximilian Töllner, Anna Rose Nelson, Ziming Ding, Xiaoke Mu, Di Wang, Wolfgang Rheinheimer, Kai Wang, Bai‐Xiang Xu, Jakob Konstantin Laux, Mahmoud Serour, Karsten Albe, Andreas Klein, Christian Kübel   +14 more
wiley   +1 more source

Unraveling the Mechanism for Phonon Based Heat Transport in Metal‐Organic Frameworks

Small, EarlyView.
Heat transport in metal‐organic frameworks arises from an interplay between particle‐like phonon propagation and wave‐like inter‐band coupling. Using machine‐learned potentials within a unified phonon‐transport framework based on the Wigner transport theory, we reveal how differences in phonon lifetimes and phonon tunneling effects determine the ...
Florian P. Lindner, Marco Moser, Lukas Legenstein, Sandro Wieser, Egbert Zojer   +4 more
wiley   +1 more source

A fine-tuned large language model based molecular dynamics agent for code generation to obtain material thermodynamic parameters

Scientific Reports
In the field of materials science, addressing the complex relationship between the material structure and properties has increasingly involved leveraging the text generation capabilities of AI-generated content (AIGC) models for tasks that include ...
Zhuofan Shi, Chunxiao Xin, Tong Huo, Yuntao Jiang, Bowen Wu, Xingyue Chen, Wei Qin, Xinjian Ma, Gang Huang, Zhenyu Wang, Xiang Jing   +10 more
doaj   +1 more source

Efficient end-to-end simulation of time-dependent coherent X-ray scattering experiments

Journal of Synchrotron Radiation
Physical optics simulations for beamlines and experiments allow users to test experiment feasibility and optimize beamline settings ahead of beam time in order to optimize valuable beam time at synchrotron light sources like NSLS-II.
Himanshu Goel, Oleg Chubar, Ruizi Li, Lutz Wiegart, Max Rakitin, Andrei Fluerasu   +5 more
doaj   +1 more source

Spatial Statistics for Screening Molecular Structures

Small, EarlyView.
Deep architectures for materials discovery demand vast training data and obscure the structure‐property link. This review shows how spatial statistics offer a physically grounded alternative: voxelized fields and two‐point correlations, compressed by principal component analysis, yield convex, interpretable descriptors. Lean surrogates then reach sub‐2%
Pranoy Ray, Surya R. Kalidindi
wiley   +1 more source

Chemical analysis of ion traces in the betta Ga2O3 structure and fundamentals of molecular dynamics of mobilization hydrogen and helium molecules

Results in Materials
In the presented work, the molecular dynamics simulation and thermal conductivity mechanism of implantation of beta Ga2O3 structure with hydrogen and helium ions with energy 100 eV were analyzed.
Aisulu Nygymanova, Gani Yergaliuly, Bakytbek Mauyey, Rauan Turar, Kanat Makhanov, Yerzhan Tulekov, Zhanibek Kurmanaliyev, Zarif Sharipov, Gunel Imanova, I.R. Bekpulatov, Iliya Vinogradov, Matlab N. Mirzayev   +11 more
doaj   +1 more source