Results 201 to 210 of about 31,740 (265)

Theoretical Considerations for Patient-Specific Modeling Based on Observable State Variables. [PDF]

J Biomech Eng
Ateshian GA, Deiters S, Weiss JA.
europepmc   +1 more source

Dynamic Etching‐Induced Cl‐Terminated Ti3C2Clx/Ti3ZnC2 Heterostructure for Ammonia Electrosynthesis and Zinc‐Nitrogen Batteries

Advanced Science, EarlyView.
A stable Ti3C2Clx/Ti3ZnC2 heterostructure, fabricated by dynamic etching, exhibits outstanding electrocatalytic NRR activity (NH3 yield: 20.1 µg h−1 mg−1, FE: 38.1%) in alkaline media. The corresponding Zn‐N2 battery achieves a peak power density of 36.5 µW cm−2 and an NH3 yield of 13.1 µg h−1 mg−1, providing an advanced strategy for NH3 and ...
Yu Wang, Ying Sun, Liqun Ye, Jichi Liu, Hui Li, Yang Fu, Fengzhan Sun, Jieshan Qiu, Chang Yu, Tianyi Ma   +9 more
wiley   +1 more source

Integrating Machine Learning With Constant‐Potential Simulation to Unravel Charge‐Transfer Mechanisms in Electrochemical Nitrogen Fixation

Advanced Science, EarlyView.
Integrating interpretable machine learning with the fixed‐potential method reveals a novel mechanism: the catalytic activity of the electrochemical nitrogen reduction reaction is governed by partial charge transfer, induced by variations in the intermediate potential of zero charge under constant potential.
Yufei Xue, Dushuo Feng, Yuefei Zhang, Yang Zhang, Yalong Jiao, Aijun Du, Guoping Gao   +6 more
wiley   +1 more source

From Intermolecular Poses to Thermodynamics Using Subdivided Spheres. [PDF]

J Phys Chem B
Vinterbladh I, Bye J, Curtis R, Hatch H, Grudinin S, Lund M.   +5 more
europepmc   +1 more source

Computational Structural Thermodynamics

This paper proposes a novel framework for understanding complex computational systems, termed Computational Structural Thermodynamics. It moves beyond simply applying established physics concepts to computer science, aiming to establish a formal state variable system for these systems.
openaire   +1 more source

High‐Throughput Data Generation and Transfer Learning Enabled Microstructure‐Property Integrated Design of Nickel‐Based Powder Metallurgy Superalloy

Advanced Science, EarlyView.
An integrated transfer learning framework integrates CALPHAD simulations, diffusion‐multiple experiments, and literature data to predict long‐term microstructural stability and short‐term mechanical properties of Ni‐based powder metallurgy superalloys. Based on these model predictions, a high‐performance, low‐density alloy, USTB‐PM750, is designed from
Zixin Li, Hongtao Zhang, Zichao Peng, Yuheng Zhang, Qian Lv, Yihuan Cao, Xuqing Wang, Huadong Fu, Jianxin Xie   +8 more
wiley   +1 more source

Diffusion-Based Protein Structure Design: Geometric Modelling, Validation Strategies, and Thermodynamic Challenges. [PDF]

Int J Mol Sci
Li W, Cadet X, Medina-Ortiz D, Davari MD, Sowdhamini R, Bessafi M, Damour C, Li Y, Miranville A, de Brevern AG, Cadet F.   +10 more
europepmc   +1 more source

Computational Semantic Thermodynamics

This paper introduces Computational Semantic Thermodynamics (CST), a novel framework that seeks to unify concepts from thermodynamics, information theory, and computation. CST posits that systems, particularly those exhibiting complex computational behavior, can be described and understood through the lens of thermodynamic principles.
openaire   +1 more source

Engineering of Crystal and Domain Structures in Epitaxial Y:HfO2 Thin Films by YSZ Substrate Miscut

Advanced Science, EarlyView.
We investigate how YSZ substrate miscut influences crystal structure and domain formation in epitaxial Y‐doped HfO2 thin films. Using magnetron sputtering, high‐resolution X‐ray diffraction, atomic‐resolution scanning transmission electron microscopy, and first‐principles calculations, we systematically examine the characteristics of thickness‐ and ...
Jun Young Lee, Hyung‐Jin Choi, Kun Hee Ye, Haneul Choi, Byeong‐hyeon Lee, Min‐Seok Kim, Dong‐Hun Han, June Hyuk Lee, Sung Ok Won, Tae Heon Kim, Hye Jung Chang, Jung‐Hae Choi, Seung‐Hyub Baek   +12 more
wiley   +1 more source