Results 111 to 120 of about 1,994,057 (402)

Molecular dynamics simulation : elementary methods / J.M. Haile

, 1992
From the Publisher: Presented here is a methodologically-oriented treatment of molecular dynamics fundamentals as they relate to hard spheres and Lennard-Jones atoms.
J. Haile, Ian Johnston, A. Mallinckrodt, S. McKay   +3 more
semanticscholar   +1 more source

The Structure and Dynamics of Sodium Disilicate

, 1999
We investigate the structure and dynamics of sodium disilicate by means of molecular dynamics computer simulation. We show that the structure is described by a partially destroyed tetrahedral SiO_4 network and a spherical super structure formed by the ...
Horbach J., Horbach J., J. Horbach, W. Kob   +3 more
core   +1 more source

Performance Comparison of Surface Sensitizers for Diode Laser Powder Bed Fusion of Polyamide 12

Advanced Engineering Materials, EarlyView.
Laser‐generated nanoparticles transform standard PA12 powders into high‐performance, dye‐free feedstocks for diode laser 3D printing. Despite identical absorbance at 808 nm, CuS, LaB6, and CB coatings reveal striking differences in fusion and strength—unlocking new design space for recyclable, industrial‐grade polymers.
Michael Willeke, Alexander Sommereyns, Simon Leupold, Arne Lüddecke, Arno Kwade, Nick Hantke, Jan T. Sehrt, Michael Schmidt, Anna R. Ziefuss, Stephan Barcikowski   +9 more
wiley   +1 more source

Wordom update 2: A user-friendly program for the analysis of molecular structures and conformational ensembles

Computational and Structural Biotechnology Journal, 2023
We present the second update of Wordom, a user-friendly and efficient program for manipulation and analysis of conformational ensembles from molecular simulations.
Angelo Felline, Simone Conti, Michele Seeber, Marco Cecchini, Francesca Fanelli   +4 more
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

Multishelled Gold Nanowires [PDF]

Molecular Simulation 24, 87 (2000), 1999
The current miniaturization of electronic devices raises many questions about the properties of various materials at nanometre-scales. Recent molecular dynamics computer simulations have shown that small finite nanowires of gold exist as multishelled structures of lasting stability.
arxiv  

A Novel Protein‐Polysaccharide Oral Nanoemulsion Targeting Activated Hepatic Stellate Cells to Enhance the Therapeutic Effect of Pirfenidone on Fibrosis After Transarterial Chemoembolization for Liver Cancer

Advanced Functional Materials, EarlyView.
Transarterial Chemoembolization (TACE) may aggravate liver fibrosis. In this study, a novel oral targeting nanoemulsion is fabricated to enhance the therapeutic effect of antifibrotic drug‐pirfenidone (PFD) on fibrosis after TACE. Studies have shown that PFD nanoemulsion can enhance the oral liver targeting effect of PFD, and effectively improve the ...
Zhimei Cheng, Shan Xu, Yi Lei, Huizhou He, Runbin Sun, Xingle Jin, Cheneryu Huang, Yuhao Zheng, Jianqing Peng, Lei Tang, Peng Luo, Yi Chen, Shuai Zhang   +12 more
wiley   +1 more source

A review of the flow characteristics of shale oil and the microscopic mechanism of CO2 flooding by molecular dynamics simulation

Frontiers in Earth Science
Shale oil is stored in nanoscale shale reservoirs. To explore enhanced recovery, it is essential to characterize the flow of hydrocarbons in nanopores.
Xinmiao Huang, Xinjing Yu, Xiao Li, Haopei Wei, Denglin Han, Wei Lin   +5 more
doaj   +1 more source

Performance Analysis on Molecular Dynamics Simulation of Protein Using GROMACS [PDF]

arXiv, 2009
Development of computer technology in chemistry, bring many application of chemistry. Not only the application to visualize the structure of molecule but also to molecular dynamics simulation. One of them is Gromacs. Gromacs is an example of molecular dynamics application developed by Groningen University.
arxiv  

Ab-Initio Molecular Dynamics

, 2013
Computer simulation methods, such as Monte Carlo or Molecular Dynamics, are very powerful computational techniques that provide detailed and essentially exact information on classical many-body problems.
Alavi, Alder, Almlöf, Alonso, Andrade, Arias, Baroni, Bendt, Benoit, Berendsen, Berne, Binder, Binder, Blöchl, Blöchl, Blöchl, Born, Bornemann, Briggs, Camellone, Car, Caravati, Caravati, Caravati, Caravati, Caravati, Caravati, Ceperley, Ceperley, Ceriotti, Ceriotti, Chandler, Cucinotta, Dai, Dreizler, Ehrenfest, Engel, Ferguson, Fermi, Feynman, Feynman, Foulkes, Frenkel, Galli, Gan, Gilbert, Gillan, Goedecker, Goedecker, Guidon, Guidon, Guidon, Habershon, Harriman, Harris, Hartree, Hassanali, Hellmann, Herbert, Hohenberg, Hutter, Iannuzzi, Jones, Kalos, Khaliullin, Khaliullin, Koch, Kohanoff, Kohn, Kohn, Kolafa, Kolafa, Krack, Krack, Krack, Krajewski, Kresse, Kresse, Kresse, Kühne, Kühne, Kühne, Kühne, Laasonen, Landau, Levy, Lieb, Lippert, Lippert, Liu, Los, Los, Luduena, Luduena, Martin, Martyna, Marx, Marx, Marzari, McWeeny, Mermin, Metropolis, Modine, Morrone, Mostofi, Niklasson, Niklasson, Palser, Parr, Parrinello, Pascal, Pastore, Payne, Perdew, Pulay, Putrino, Rahman, Rapacioli, Rapaport, Ricci, Richters, Röhrig, Scheffler, Schlegel, Schmid, Selloni, Sharma, Smargiassi, Tangney, Tangney, Thomas, Thomas, Todorova, Tuckerman, Tuckerman, Tymczak, VandeVondele, VandeVondele, VandeVondele, Yang, Zhang   +140 more
core   +1 more source