Results 41 to 50 of about 9,965 (254)

Coordination–Entropy Regulation: Toward Unified Design of Hydrogel Electrolytes for Practical Wide-Temperature Zinc-Ion Batteries

Nano-Micro Letters
Highlights Critical limitations of hydrogel electrolytes operation under wide-temperature conditions are systematically summarized. A coordination–entropy regulation framework is proposed to unify Zn2+ solvation chemistry, electrolyte thermodynamics and ...
Cong Wang, Hong Zhang, Peng Wang, Ke Lu, Chun Cheng Yang, Qing Jiang   +5 more
doaj   +1 more source

Linking Solution Microstructure and Solvation Thermodynamics of Mixed-Solvent Systems: Formal Results, Critical Observations, and Modeling Pitfalls

Thermo
This review provides a critical assessment of the current state of affairs regarding the solvation thermodynamics involving mixed-solvent systems. It focuses specifically on (i) its rigorous molecular-based foundations, (ii) the underlying connections ...
Ariel A. Chialvo
doaj   +1 more source

NFDI MatWerk Ontology (MWO): A BFO‐Compliant Ontology for Research Data Management in Materials Science and Engineering

Advanced Engineering Materials, EarlyView.
This article presents the NFDI‐MatWerk Ontology (MWO), a Basic Formal Ontology‐based framework for interoperable research data management in materials science and engineering (MSE). Covering consortium structures, research data management resources, services, and instruments, MWO enables semantic integration, Findable, Accessible, Interoperable, and ...
Hossein Beygi Nasrabadi, Ebrahim Norouzi, Kostiantyn Hubaiev, Jörg Waitelonis, Harald Sack   +4 more
wiley   +1 more source

On the importance of statistics in molecular simulations for thermodynamics, kinetics and simulation box size

eLife, 2020
Computational simulations, akin to wetlab experimentation, are subject to statistical fluctuations. Assessing the magnitude of these fluctuations, that is, assigning uncertainties to the computed results, is of critical importance to drawing ...
Vytautas Gapsys, Bert L de Groot
doaj   +1 more source

Thermodynamic Pathways of Nonequilibrium Solidification in Wire‐Arc Additive Manufacturing Fe‐Based Multicomponent Alloy Structures

Advanced Engineering Materials, EarlyView.
Geometry‐driven thermal behavior in wire‐arc additive manufacturing (WAAM) influences microstructural evolution during nonequilibrium solidification of a chemically complex Fe–Cr–Nb–W–Mo–C nanocomposite system. By comparing different deposits configurations, distinct entropy–cooling rate correlations, segregation, and carbide evolution are revealed ...
Blanca Palacios, Anthony Gonzalez, Aleksander Aleman, Tyler Dolmetsch, Tanaji Paul, Arvind Agarwal   +5 more
wiley   +1 more source

Temperature-dependent interphase formation and Li+ transport in lithium metal batteries

Nature Communications, 2023
High-performance Li-ion/metal batteries working at a low temperature (i.e.,
Suting Weng, Xiao Zhang, Gaojing Yang, Simeng Zhang, Bingyun Ma, Qiuyan Liu, Yue Liu, Chengxin Peng, Huixin Chen, Hailong Yu, Xiulin Fan, Tao Cheng, Liquan Chen, Yejing Li, Zhaoxiang Wang, Xuefeng Wang   +15 more
doaj   +1 more source

Combined Process‐ and Phase‐Field‐Simulation to Predict the Microstructure of Single‐Crystal Ni‐Based Superalloys

Advanced Engineering Materials, EarlyView.
A combined finite element and phase‐field approach predicts the evolution of microstructure during the directional solidification of Ni‐based superalloys. The model reveals how withdrawal rate, temperature gradient, and wall thickness control the dendrite spacing, highlighting the strong effect of surface regions in thin sections where dendrite growth ...
Sean Böhm, André B. Baldissera, Rainer Völkl, Uwe Glatzel   +3 more
wiley   +1 more source

Solvation free energy in governing equations for DNA hybridization, protein–ligand binding, and protein folding

FEBS Open Bio
This work examines the thermodynamics of model biomolecular interactions using a governing equation that accounts for the participation of bulk water in the equilibria. In the first example, the binding affinities of two DNA duplexes, one of nine and one
Caroline Harmon, Austin Bui, Jasmin M. Espejo, Marc Gancayco, Jennifer M. Le, Juan Rangel, Daryl K. Eggers   +6 more
doaj   +1 more source

Computational study on the effects of solvent and thermodynamic properties of the pharmaceutical compound milrinone in aqueous solutions of ethanol and 2-propanol

Chemical Thermodynamics and Thermal Analysis
In this study, the Kamlet–Abboud–Taft linear solvation energy relationship (KAT-LSER) model, van't Hoff analysis, and Inverse Kirkwood-Buff Integrals method were applied to determine solvent effects, dissolution thermodynamics, and preferential solvation
Adel Noubigh, Mustafa Jaipallah Abualreish, Manef Abderrabba   +2 more
doaj   +1 more source

Towards Defect Phase Diagrams: From Research Data Management to Automated Workflows

Advanced Engineering Materials, EarlyView.
A research data management infrastructure is presented for the systematic integration of heterogeneous experimental and simulation data required for defect phase diagrams. The approach combines openBIS with a companion application for large‐object storage, automated metadata extraction, provenance tracking and federated data access, thereby supporting ...
Khalil Rejiba, Sang‐Hyeok Lee, Christina Gasper, Martina Freund, Sandra Korte‐Kerzel, Ulrich Kerzel   +5 more
wiley   +1 more source