Results 91 to 100 of about 81,085 (254)

Properties of Poly (isoprene) - Model Building in the Melt and in Solution

, 2002
Properties of 1,4-\textit{trans} poly (isoprene) at ambient conditions are determined by simulations on two length scales based on two different models: a full-atomistic and a mesoscopic one.
Faller, Roland, Reith, Dirk
core   +1 more source

Al–Cu Composite Casting of Laser‐Deoxidized Copper: Bonding, Interfacial Chemistry, and Thermal Conductivity

Advanced Engineering Materials, EarlyView.
This study investigates laser‐based oxide removal of Cu inserts in oxygen‐free conditions and examines long‐term oxidation kinetics and surface chemistry under different atmospheres via X‐ray photoelectron spectroscopy. Al–Cu compound casting with differently oxidized surfaces is performed, and intermetallic phase formation, morphology, and thermal ...
Timon Steinhoff, Finn‐Lennard Janthur, Sascha Zimmermann, Sarah Seffer, Jörg Hermsdorf, René Gustus, Ludger Overmeyer, Wolfgang Maus‐Friedrichs, Hans Jürgen Maier, Christian Klose   +9 more
wiley   +1 more source

HACPar: An efficient parallel multiscale framework for hybrid atomistic–continuum simulation at the micro- and nanoscale

Advances in Mechanical Engineering, 2017
The hybrid atomistic–continuum coupling method based on domain decomposition serves as an important tool for the microfluidic simulation. However, major modifications to existing codes are often required to enable such simulations, which pose significant
Xiao-Guang Ren, Qian Wang, Li-Yang Xu, Wen-Jing Yang, Xin-Hai Xu   +4 more
doaj   +1 more source

How does the chain extension of poly (acrylic acid) scale in aqueous solution? A combined study with light scattering and computer simulation

, 2001
This work adresses the question of the scaling behaviour of polyelectrolytes in solution for a realistic prototype: We show results of a combined experimental (light scattering) and theoretical (computer simulations) investigation of structural ...
Barrat J.-L., Beate Müller, Dirk Reith, Florian Müller-Plathe, Simone Wiegand   +4 more
core   +1 more source

Assessing Altered Coating Adhesion on Plasma‐Deoxidized Surfaces Under Oxygen‐Free Conditions

Advanced Engineering Materials, EarlyView.
This study demonstrates the effectiveness of atmospheric pressure plasma pretreatment in modifying silicon and stainless steel surfaces to improve adhesion. Argon‐hydrogen plasma increases surface roughness and improves adhesion strength, whereas pure argon results in smoother surfaces and structural changes.
Selina Raumel, Lara Kuhr, Khemais Barienti, Sebastian Herbst, Florian Nürnberger, Hans Jürgen Maier, Marc C. Wurz   +6 more
wiley   +1 more source

A multi-resolution model to capture both global fluctuations of an enzyme and molecular recognition in the ligand-binding site

, 2016
In multi-resolution simulations, different system components are simultaneously modelled at different levels of resolution, these being smoothly coupled together.
Fogarty, Aoife C., Kremer, Kurt, Potestio, Raffaello   +2 more
core   +1 more source

Investigation of Oxygen‐Free Wetting Behavior of Aluminum on Copper via Molecular Dynamics Simulations and Experiments

Advanced Engineering Materials, EarlyView.
The wettability of aluminum droplets (Al) on different copper substrates (Cu), where liquid Al spreads on solid Cu surfaces to form a liquid–solid interface, is studied numerically and experimentally. The experimental and numerical results show good agreement in the fast‐spreading regime.
Shan Lyu, Timon Steinhoff, Finn‐Lennard Janthur, Sarah Seffer, Jörg Hermsdorf, Christian Klose, Ludger Overmeyer, Hans‐Jürgen Maier, Nina Merkert   +8 more
wiley   +1 more source

EFECTO COMBINADO DE LA DELOCALIZACIÓN CUÁNTICA Y LA ALTA COVALENCIA COMO ORIGEN DEL EFECTO ISOTÓPICO EN EL FERROELÉCTRICO CON PUENTES DE HIDRÓGENO KDP

Anales (Asociación Física Argentina), 2013
Basándonos en la descripción a través de primeros principios de la energética en el ferroeléctrico con puentes de hidrógeno KH2PO4 (KDP), realizamos un primer estudio de los efectos cuánticos nucleares y los cambios producidos en la deuteración.
S. Koval, J. Kohanoff, R. L. Migoni, E. Tosatti   +3 more
doaj  

A Dynamic Atomistic-Continuum Method for the Simulation of Crystalline Materials

, 2001
We present a coupled atomistic-continuum method for the modeling of defects and interface dynamics of crystalline materials. The method uses atomistic models such as molecular dynamics near defects and interfaces, and continuum models away from defects ...
Abraham, Abraham, Bangerth, Berger, Cai, Clayton, E, Ehrhardt, Engquist, Harrison, Marder, Miller, Rudd, Rudd, Safjan, Shenoy, Shenoy, Smith, Szymczak, Tadmor, Weinan E, Zhongyi Huang   +21 more
core   +1 more source

Productivity‐Driven Optimization of Laser Powder Bed Fusion Parameters for IN718 Superalloy: Process Control, Microstructure, and Mechanical Properties

Advanced Engineering Materials, EarlyView.
This study demonstrates how optimizing laser power, scanning speed, and hatching distance in laser powder bed fusion can boost the productivity of Inconel 718 manufacturing by up to 29% while maintaining mechanical integrity. The work delivers a validated process window and cost–time analysis, offering industry‐ready guidelines for efficient additive ...
Amir Behjat, Guido Barale, John Stavridis, Ehsan Norouzi, Jin‐Yoo Suh, Dong‐Ik Kim, Luca Iuliano, Abdollah Saboori   +7 more
wiley   +1 more source