Results 91 to 100 of about 602,983 (281)

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

Multifunctional Crushing and Piezoresistive Self‐Sensing in Conductive Epoxy/CNT‐Coated Polyetherimide TPMS Lattices

Advanced Engineering Materials, EarlyView.
This study reports lightweight polyetherimide triply periodic minimal surfaces lattices coated with carbon nanotube‐reinforced epoxy that combine mechanical robustness with self‐sensing. The conformal coating enhances stiffness, strength and energy absorption while enabling reliable strain monitoring.
A. Triay, J. Schneider, P. Harrison, S. Kumar   +3 more
wiley   +1 more source

Molecular dynamics simulations

Molecular dynamics simulations
identifier:oai:t2r2.star.titech.ac.jp ...
openaire   +2 more sources

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

Network Pharmacology, Molecular Docking and Dynamics Simulation Reveal the Anti-Colitis Mechanism of Smilax glabra Roxb.

Clinical and Experimental Gastroenterology
Yuan Cui,1,2 Jingyi Hu,1 Yanan Li,1 Yiheng Tong,1 Hong Shen1 1Department of Gastroenterology, Jiangsu Province Hospital of Chinese Medicine, Affiliated Hospital of Nanjing University of Chinese Medicine, Nanjing, 210001, People’s Republic of China ...
Cui Y, Hu J, Li Y, Tong Y, Shen H
doaj  

MELTING OF BINARY METAL NANOWIRES: MOLECULAR DYNAMICS SIMULATION

Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов, 2019
In this paper a molecular-dynamic study of melting of binary metal nanowires with different initial composition and mesoscopic structure is carried out. For the Ni – Cu system it is shown that the melting temperature is significantly affected not only by
S.A. Vasilyev, A.Yu. Kartoshkin, M.V. Samsonov, E.V. Dyakova   +3 more
doaj   +1 more source

Copper Nanocrystallization in Anodic Oxide Films of Ti–Cu‐Based Bulk Metallic Glass and Its Effect on the Corrosion Resistance and Cytocompatibility

Advanced Engineering Materials, EarlyView.
Viktoriia Shtefan, Thorgund Nemec, Ute Hempel, Annett Gebert and coworkers demonstrate that anodic treatment of Ti–Cu‐based metallic glass in a nontoxic pyrophosphate electrolyte forms a protective bilayered Ti/Zr‐oxide film enriched with Cu nanocrystals.
Viktoriia Shtefan, Nora Fernández Navas, Thorgund Nemec, Ivan Kaban, Ute Hempel, Andrea Voss, Volker Hoffmann, Darius Pohl, Annett Gebert   +8 more
wiley   +1 more source

Structural insights and ADMET analysis of CAFI: hydrogen bonding, molecular docking, and drug-likeness in renal function enhancers

BMC Chemistry
Using quantum chemical calculations, spectroscopic methods, and molecular docking analysis, this work explores the electronic, structural, vibrational, and biological characteristics of CAFI.
P. Divya, V. S. Jeba Reeda, P. Rajkumar, A. Amala Jeya Ranchani, R. Shahidha, Mudassar Shahid, Nazia Siddiqui, Saleem Javed   +7 more
doaj   +1 more source

Exploring Dipolar Dynamics and Ionic Transport in Metal‐Organic Frameworks: Experimental and Theoretical Insights

Advanced Functional Materials, EarlyView.
In this study, the interplay of dipolar dynamics and ionic charge transport in MOF compounds is investigated. Synthesizing the novel structure CFA‐25 with integrated freely rotating dipolar groups, local and macroscopic effects, including interactions with Cs cations are explored.
Ralph Freund, Arthur Schulz, Peter Lunkenheimer, Maryana Kraft, Thomas Bergler, Harald Oberhofer, Dirk Volkmer   +6 more
wiley   +1 more source

Analyzing Electronic Excitations and Exciton Binding Energies in Y6 Films

Advanced Functional Materials, EarlyView.
The Y6 molecule is used for increasing the efficiency of organic solar cells. The exciton binding energy is calculated for ensembles of Y6 molecules that are representative of the typically used films. The calculations show that the excitons typically spread out over many molecules.
Sahar Javaid Akram, Sophie Meißner, Stephan Kümmel   +2 more
wiley   +1 more source