Results 91 to 100 of about 633,406 (289)
Naphthalene crystal shape prediction from molecular dynamics simulations
, 2019 We used molecular dynamics simulations to predict the steady state crystal shape of naphthalene grown from ethanol solution. The simulations were performed at constant supersaturation by utilizing a recently proposed algorithm [Perego et al., J.
Bjelobrk, Zoran +5 more
core +1 more source
Elinvar Materials: Recent Progress and Challenges
Advanced Engineering Materials, EarlyView.Elinvar materials, exhibiting temperature‐invariant elastic modulus, are critical for precision instruments and emerging technologies. This article reviews recent progress in the field, with a focus on the anomalous thermoelastic behavior observed in key material systems.
Wenjie Li, Yang Ren
wiley +1 more source
Continuous Finite Element Methods of Molecular Dynamics Simulations
Modelling and Simulation in Engineering, 2015 Molecular dynamics simulations are necessary to perform very long integration times. In this paper, we discuss continuous finite element methods for molecular dynamics simulation problems.
Qiong Tang, Luohua Liu, Yujun Zheng
doaj +1 more source
Packaging of Macroscopic Material Payloads: Needs, Challenges, Concepts, and Future Directions
Advanced Engineering Materials, EarlyView.This review introduces a unified framework that decomposes any macroscopic packaging system into the payload, packaging material, and packaging strategy and combines them into a conceptual packaging equation: packaging strategy = payload + packaging material.
Venkata S. R. Jampani, Manos Anyfantakis
wiley +1 more source
Design of Supercapacitor Electrodes Using Molecular Dynamics Simulations
Nano-Micro Letters, 2018 Electric double-layer capacitors (EDLCs) are advanced electrochemical devices for energy storage and have attracted strong interest due to their outstanding properties. Rational optimization of electrode–electrolyte interactions is of vital importance to
Zheng Bo +5 more
doaj +1 more source
Additive Gaussian Process Regression for Predictive Design of High‐Performance, Printable Silicones
Advanced Engineering Materials, EarlyView.A chemistry‐aware design framework for tuning printable polydimethylsiloxane (PDMS) for vat photopolymerization (VPP) is developed using additive Gaussian process (GP) modeling. Polymer network mechanics informs variable groupings, feasible formulation constraints, and interaction variables.
Roxana Carbonell +3 more
wiley +1 more source
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 +8 more
wiley +1 more source
Molecular dynamics simulator [PDF]
Journal of Chemical Education, 1993 A review of a computer program that provides a display of molecular motion in a solid, liquid, or gas.
openaire +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 +5 more
wiley +1 more source
Molecular dynamics simulations
Molecular dynamics simulationsidentifier:oai:t2r2.star.titech.ac.jp ...
openaire +2 more sources