Results 141 to 150 of about 524,236 (294)

Characterization and Computational Engineering of Structural Elements Controlling Gas Permeability in PIP2;1 Aquaporins. [PDF]

J Comput Chem
Najafi AR, Mahinthichaichan P, Moss FJ, Vahedi-Faridi A, Boron WF, Tajkhorshid E.   +5 more
europepmc   +1 more source

Symbolic Regression and Multi‐Objective Optimization of the Flory–Huggins Interaction Parameter for Hydrogels

Advanced Engineering Materials, EarlyView.
We develop a data‐driven method to derive the mathematical expressions of the Flory–Huggins interaction parameter χ for the swelling behavior of temperature–responsive hydrogels. Starting from initial assumptions of χ, our workflow combines Bayesian optimization, Flory–Rehner theory, and symbolic regression to generate candidate χ expressions.
Yawen Wang, Adrian Ehrenhofer, Thomas Wallmersperger   +2 more
wiley   +1 more source

Computational engineering of the polyester hydrolase PHL7 for efficient poly(ethylene terephthalate) degradation in biocatalytic recycling processes. [PDF]

Nat Commun
Blázquez-Sánchez P, Gunkel J, Useini A, Zlobin A, Zakary JD, Schöler A, Graefe N, Engelberger F, Cantanhede F, Frank R, Zhao Z, Zarei A, Butenschön E, Matysik J, Zimmermann W, Sträter N, Sonnendecker C, Künze G.   +17 more
europepmc   +1 more source

Microstructure‐Controlled Crack Propagation and Fracture Resistance in MoSiBTiC Alloy Revealed by Multiscale Extended Finite Element Method Modeling

Advanced Engineering Materials, EarlyView.
A two‐dimensional multiscale finite element analysis framework was established for the first‐generation MoSiBTiC alloy, and the mechanical and fracture‐related parameters of the constituent phases were calibrated through experiments and simulations. The framework provides a basis for analyzing crack propagation behavior in its complex microstructure ...
Junfeng Du, Takahiro Kaneko, Xinyu Yan, Takahito Ohmura, Kyosuke Yoshimi   +4 more
wiley   +1 more source

Applying Computational Engineering Modeling to Analyze the Social Impact of Conflict and Violent Events. [PDF]

Entropy (Basel)
Schwebel F, Meynen S, García-Herranz M.
europepmc   +1 more source

A Lightweight Procedural Layer for Hybrid Experimental–Computational Workflows in Materials Science

Advanced Engineering Materials, EarlyView.
We unveil a prototype hybrid‐workflow framework that fuses automatedcomputation with hands‐on experiments. Built atop pyiron, a lightweight, parameterized layer translates procedure descriptions into executable manual steps, syncing instrument settings, human interventions, and data capture in real‐time today.
Steffen Brinckmann, Sarath Menon, Raphael Röske, Johannes Steinhülb, Michael Selzer, Jan Janssen, Tilmann Hickel, Ruth Schwaiger, Jörg Neugebauer   +8 more
wiley   +1 more source

Enhancing Cold Adaptation of Bidomain Amylases by High-Throughput Computational Engineering. [PDF]

Angew Chem Int Ed Engl
Ding N, Jiang Y, Ge R, Shao Q, Shin W, Ran X, Yang ZJ.   +6 more
europepmc   +1 more source

Current Status and Challenges in Data Collection for Aerospace Coatings Deposited by Plasma Spraying

Advanced Engineering Materials, EarlyView.
An innovative approach has been integrated into the GRENAT project to optimize plasma spraying and coating performance. Raw materials are accelerated and melted in the plasma generated by torches, creating coatings. Monitoring sensors collect process data which are combined with ex situ characterization data.
Lila Randriamananjara, Vincent Rat, Quentin Dubreuil, Patrice Valorge, Simon Goutier, Alain Denoirjean, Olivier Messe, Céline Ruelle, Jean‐Philippe Poli   +8 more
wiley   +1 more source

Computational Engineering of siderocalin to modulate its binding affinity to the antihypertension drug candesartan. [PDF]

J Struct Biol
Vogel K, Moeller J, Bozhanova NG, Voehler M, Penk A, Meiler J, Schoeder CT.   +6 more
europepmc   +1 more source

Workflow for Design of Experiments‐Based Modeling of Species Transport and Growth Kinetics in GaN Hydride Vapor Phase Epitaxy

Advanced Engineering Materials, EarlyView.
A novel workflow for investigating hydride vapor phase epitaxy for GaN bulk crystal growth is proposed. It combines Design of experiments (DoE) with physical simulations of mass transport and crystal growth kinetics, serving as an intermediate step between DoE and experiments.
J. Tomkovič, G. Lukin, H. Torkashvand, A. Kerschbaum, M. Müller, S. Besendörfer, J. Heitmann, J. Friedrich   +7 more
wiley   +1 more source