Large-scale atomistic simulation of a nanosized fibril formed by thiophene–peptide “molecular chimeras”

Soft Matter ◽  
2010 ◽  
Vol 6 (7) ◽  
pp. 1453 ◽  
Author(s):  
Alexey K. Shaytan ◽  
Alexei R. Khokhlov ◽  
Pavel G. Khalatur
Keyword(s):  
Atomistic Simulation ◽  
Large Scale

On the features of dislocation–obstacle interaction in thin films: large-scale atomistic simulation

2006 ◽  
Vol 86 (8) ◽  
pp. 511-519 ◽  
Author(s):  
Y. N. Osetsky ◽  
Y. Matsukawa ◽  
R. E. Stoller ◽  
S. J. Zinkle
Keyword(s):  
Thin Films ◽  
Atomistic Simulation ◽  
Large Scale

scholarly journals Direct atomistic simulation of brittle-to-ductile transition in silicon single crystals

2010 ◽  
Vol 1272 ◽  
Author(s):  
Dipanjan Sen ◽  
Alan Cohen ◽  
Aidan P. Thompson ◽  
Adri Van Duin ◽  
William A. Goddard III ◽  
...  
Keyword(s):  
Single Crystals ◽  
Atomistic Simulation ◽  
Large Scale ◽  
Elevated Temperatures ◽  
Experimental Studies ◽  
Crack Tip ◽  
Threshold Value ◽  
Atomic Scale ◽  
Brittle To Ductile Transition ◽  
First Time

AbstractSilicon is an important material not only for semiconductor applications, but also for the development of novel bioinspired and biomimicking materials and structures or drug delivery systems in the context of nanomedicine. For these applications, a thorough understanding of the fracture behavior of the material is critical. In this paper we address this issue by investigating a fundamental issue of the mechanical properties of silicon, its behavior under extreme mechanical loading. Earlier experimental work has shown that at low temperatures, silicon is a brittle material that fractures catastrophically like glass once the applied load exceeds a threshold value. At elevated temperatures, however, the behavior of silicon is ductile. This brittle-to-ductile transition (BDT) has been observed in many experimental studies of single crystals of silicon. However, the mechanisms that lead to this change in behavior remain questionable, and the atomic-scale phenomena are unknown. Here we report for the first time the direct atomistic simulation of the nucleation of dislocations from a crack tip in silicon only due to an increase of the temperature, using large-scale atomistic simulation with the first principles based ReaxFF force field. By raising the temperature in a computational experiment with otherwise identical boundary conditions, we show that the material response changes from brittle cracking to emission of a dislocation at the crack tip, representing evidence for a potential mechanisms of dislocation mediated ductility in silicon.

scholarly journals Atomistic simulation of PDADMAC/PSS oligoelectrolyte multilayers: overall comparison of tri- and tetra-layer systems

Soft Matter ◽  
2019 ◽  
Vol 15 (46) ◽  
pp. 9437-9451 ◽  
Author(s):  
Pedro A. Sánchez ◽  
Martin Vögele ◽  
Jens Smiatek ◽  
Baofu Qiao ◽  
Marcello Sega ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solutions ◽  
Molecular Dynamics Simulations ◽  
Atomistic Simulation ◽  
Large Scale ◽  
Layer By Layer ◽  
Layer Deposition ◽  
Dynamics Simulations

By employing large-scale molecular dynamics simulations of atomistically resolved oligoelectrolytes in aqueous solutions, we study in detail the first four layer-by-layer deposition cycles of a PDADMAC/PSS oligoelectrolyte multilayer.

Large scale atomistic simulation of size effects during nanoindentation: Dislocation length and hardness

2015 ◽  
Vol 634 ◽  
pp. 20-31 ◽  
Author(s):  
George Z. Voyiadjis ◽  
Mohammadreza Yaghoobi
Keyword(s):  
Size Effects ◽  
Atomistic Simulation ◽  
Large Scale

Interatomic Potentials for Atomistic Simulations

MRS Bulletin ◽  
1996 ◽  
Vol 21 (2) ◽  
pp. 17-19 ◽  
Author(s):  
Arthur F. Voter
Keyword(s):  
Atomistic Simulation ◽  
Large Scale ◽  
Materials Science ◽  
Interatomic Potential ◽  
Computer Time ◽  
Atomistic Simulations ◽  
Interatomic Potentials ◽  
Materials Research ◽  
Recent Developments ◽  
Time Required

Atomistic simulations are playing an increasingly prominent role in materials science. From relatively conventional studies of point and planar defects to large-scale simulations of fracture and machining, atomistic simulations offer a microscopic view of the physics that cannot be obtained from experiment. Predictions resulting from this atomic-level understanding are proving increasingly accurate and useful. Consequently, the field of atomistic simulation is gaining ground as an indispensable partner in materials research, a trend that can only continue. Each year, computers gain roughly a factor of two in speed. With the same effort one can then simulate a system with twice as many atoms or integrate a molecular-dynamics trajectory for twice as long. Perhaps even more important, however, are the theoretical advances occurring in the description of the atomic interactions, the so-called “interatomic potential” function.The interatomic potential underpins any atomistic simulation. The accuracy of the potential dictates the quality of the simulation results, and its functional complexity determines the amount of computer time required. Recent developments that fit more physics into a compact potential form are increasing the accuracy available per simulation dollar.This issue of MRS Bulletin offers an introductory survey of interatomic potentials in use today, as well as the types of problems to which they can be applied. This is by no means a comprehensive review. It would be impractical here to attempt to present all the potentials that have been developed in recent years. Rather, this collection of articles focuses on a few important forms of potential spanning the major classes of materials bonding: covalent, metallic, and ionic.

scholarly journals Atomistic simulation studies of ionic cyanine dyes: self-assembly and aggregate formation in aqueous solution

2021 ◽  
Author(s):  
Gary Yu ◽  
Martin Walker ◽  
Mark Richard Wilson
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Liquid Crystals ◽  
Self Assembly ◽  
Atomistic Simulation ◽  
Large Scale ◽  
Cyanine Dyes ◽  
Simulation Studies ◽  
Aggregate Formation ◽  
Dynamics Simulations

Cyanine dyes are known to form large-scale aggregates of various morphologies via spontaneous self-assembly in aqueous solution, akin to chromonic liquid crystals. Atomistic molecular dynamics simulations have been performed on...

scholarly journals Atomistic Simulation of Ceramic/Metal Interfaces: {222}MgO/Cu

1997 ◽  
Vol 3 (4) ◽  
pp. 333-338 ◽  
Author(s):  
R. Benedek ◽  
D.N. Seidman ◽  
L.H. Yang
Keyword(s):  
Molecular Dynamics ◽  
Atomistic Simulation ◽  
Density Functional ◽  
Large Scale ◽  
Interatomic Potential ◽  
Local Density ◽  
Interface State ◽  
Dislocation Network ◽  
Local Density Functional Theory ◽  
Adhesive Energy

Abstract: Atomistic simulations were performed for the {222}MgO/Cu interface by local density functional theory (LDFT) methods, within the plane-wave-pseudopotential representation, and by (classical) molecular dynamics and statics. The electronic spectra obtained with LDFT calculations showed a localized interface state within the bulk MgO gap, approximately 1 eV above the MgO valence band edge. LDFT adhesive energy calculations, as a function of interface spacing and translations parallel to the interface, were employed to devise an interatomic potential suitable for large-scale atomistic simulation. The interface structure, which was obtained with molecular dynamics (and statics) calculations based on the resultant potential, exhibited a misfit dislocation network with trigonal symmetry, and no standoff dislocations.

scholarly journals Large Scale Atomistic Simulation of Cu/Al2O3 Interface via Quasicontinuum Analysis

2005 ◽  
Vol 69 (1) ◽  
pp. 90-95 ◽  
Author(s):  
Yoshihiko Hangai ◽  
Nobuhiro Yoshikawa ◽  
S. V. Dmitriev ◽  
Masanori Kohyama ◽  
Shingo Tanaka
Keyword(s):  
Atomistic Simulation ◽  
Large Scale
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