Computer Simulation Studies of Fracture in Vitreous Silica

AbstractWe conduct molecular dynamics computer simulations of fracture in silica glass using the van Beest, Kramer, and van Santen model. Stress is applied by uniaxial strain at different pulling rates. Comparisons with previous fracture simulations of silica that used the Soules force function are presented. We find that in both models stress is relieved by rotation of the (SiO4)-2 tetrahedrons, increasing Si-O-Si bonding angles, and only small changes in the tetrahedron dimensions and O-Si-O angles.

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Contribution of the surface mechanism to sputtering of Ni: molecular dynamics computer simulation studies

Nuclear Instruments and Methods in Physics Research Section B Beam Interactions with Materials and Atoms ◽

10.1016/s0168-583x(99)00216-5 ◽

1999 ◽

Vol 153 (1-4) ◽

pp. 319-325 ◽

Cited By ~ 6

Author(s):

V.N. Samoilov ◽

A.E. Tatur ◽

N.A. Kovaleva ◽

A.E. Kozhanov

Keyword(s):

Molecular Dynamics ◽

Computer Simulation ◽

Simulation Studies ◽

Computer Simulation Studies

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Computer simulation studies of spherands, crowns and porphyrins: application of computer graphics, distance geometry, molecular mechanics and molecular dynamics approaches

Pure and Applied Chemistry ◽

10.1351/pac198961030593 ◽

1989 ◽

Vol 61 (3) ◽

pp. 593-596 ◽

Cited By ~ 18

Author(s):

P. A. Kollman ◽

P. D. J. Grootenhuis ◽

M. A. Lopez

Keyword(s):

Molecular Dynamics ◽

Computer Simulation ◽

Computer Graphics ◽

Molecular Mechanics ◽

Distance Geometry ◽

Simulation Studies ◽

Computer Simulation Studies

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Computer simulation studies on gas permeation of propane and propylene across ZSM-5 membranes by a non-equilibrium molecular dynamics technique

Separation and Purification Technology ◽

10.1016/s1383-5866(03)00040-6 ◽

2003 ◽

Vol 32 (1-3) ◽

pp. 215-221 ◽

Cited By ~ 9

Author(s):

Yi Zhang ◽

Shin-Ichi Furukawa ◽

Tomoshige Nitta

Keyword(s):

Molecular Dynamics ◽

Computer Simulation ◽

Gas Permeation ◽

Simulation Studies ◽

Non Equilibrium Molecular Dynamics ◽

Computer Simulation Studies ◽

Non Equilibrium

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Nanomaterials Interaction with Cell Membranes: Computer Simulation Studies

Springer Tracts in Mechanical Engineering - Multiscale Biomechanics and Tribology of Inorganic and Organic Systems ◽

10.1007/978-3-030-60124-9_9 ◽

2020 ◽

pp. 189-210

Author(s):

Alexey A. Tsukanov ◽

Olga Vasiljeva

Keyword(s):

Molecular Dynamics ◽

Computer Simulation ◽

In Silico ◽

Antimicrobial Properties ◽

Two Dimensional ◽

Simulation Studies ◽

Bacterial Membranes ◽

In Silico Studies ◽

Dynamics Simulations ◽

Computer Simulation Studies

AbstractThis chapter provides a brief review of computer simulation studies on the interaction of nanomaterialswith biomembranes. The interest in this area is governed by the variety of possible biomedical applications of nanoparticles and nanomaterials as well as by the importance of understanding their possible cytotoxicity. Molecular dynamics is a flexible and versatile computer simulation tool, which allows us to research the molecular level mechanisms of nanomaterials interaction with cell or bacterial membrane, predicting in silico their behavior and estimating physicochemical properties. In particular, based on the molecular dynamics simulations, a bio-action mechanism of two-dimensional aluminum hydroxide nanostructures, termed aloohene, was discovered by the research team led by Professor S. G. Psakhie, accounting for its anticancer and antimicrobial properties. Here we review three groups of nanomaterials (NMs) based on their structure: nanoparticles (globular, non-elongated), (quasi)one-dimensional NMs (nanotube, nanofiber, nanorod) and two-dimensional NMs (nanosheet, nanolayer, nanocoated substrate). Analysis of the available in silico studies, thus can enable us a better understanding of how the geometry and surface properties of NMs govern the mechanisms of their interaction with cell or bacterial membranes.

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