Atomistic simulations of threshold displacement energies in SiO2

2003 ◽  
Vol 792 ◽  
Author(s):  
F. Mota ◽  
M.-J. Caturla ◽  
J.M. Perlado ◽  
E. Dominguez ◽  
A. Kubota
Keyword(s):  
Point Defects ◽  
Original Position ◽  
Atomistic Simulations ◽  
Inertial Fusion ◽  
Fusion Reactors ◽  
Molecular Dynamic Simulations ◽  
Defect Production ◽  
Dynamic Simulations ◽  
Threshold Displacement ◽  
High Neutron

ABSTRACTSilica is one of the candidate materials for final focusing mirrors in inertial fusion reactors. This material will be exposed to high neutron irradiation fluxes during operation. Radiation damage results in point defects that can lead to obscuration of this material; that is, degradation of the optical properties of silica. In this paper we present molecular dynamic simulations of defect production in silica glass. Results on the threshold displacement energies due to oxygen Primary Knock-on Atoms (PKA) are reported concluding that a range of energies (20–40 eV) exists in which the defects have a probability to be created. In addition, we determine a range of distances for a PKA to become a stable defect out of its original position. Our present analysis is focused on the formation of Oxygen Deficient Centers (ODC).

Atomistic Simulations of Displacement Cascades in Fused Silica: It is Compared with Different Concentration of H in the Bulk

2006 ◽  
Vol 981 ◽  
Author(s):  
Fernando Mota ◽  
Maria Jose Caturla ◽  
Jose Manuel Perlado ◽  
Angel Ibarra ◽  
Joaquin Molla
Keyword(s):  
Control Systems ◽  
Amorphous Silica ◽  
Fused Silica ◽  
Atomistic Simulations ◽  
Inertial Fusion ◽  
Fusion Reactors ◽  
Magnetic Fusion ◽  
Hydrogen Atoms ◽  
And Control ◽  
High Neutron

AbstractAmorphous Silica is one of candidate materials for both final focusing optics of lasers for NIF and future inertial fusion reactors and diagnostics of the Safety and Control Systems of the ITER machine as well as DEMO magnetic fusion reactors. In operation, these materials will be exposed to high neutron irradiation fluxes and it can result in point defect and vary the optical absorption, that is, degradation of the optical properties. In this paper we present molecular dynamic simulation of displacement cascade due to energetic recoils in amorphous silica without hydrogen atoms and with 1% of hydrogen atoms trying to identify defects formation. We have made a statistics of the different kind of defects at different energy of primary knock-on atoms (PKA). The range of studied PKA energies are from 400 eV to 3.5 keV and it is made to both component of this material Silicon and Oxygen.

scholarly journals Threshold displacement energies and displacement cascades in 4H-SiC: Molecular dynamic simulations

AIP Advances ◽  
2019 ◽  
Vol 9 (5) ◽  
pp. 055007
Author(s):  
Weimin Li ◽  
Lielin Wang ◽  
Liang Bian ◽  
Faqin Dong ◽  
Mianxin Song ◽  
...  
Keyword(s):  
Molecular Dynamic ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations ◽  
Displacement Cascades ◽  
Threshold Displacement

scholarly journals Ranking the Efficiency of Gas Hydrate Anti-agglomerants through Molecular Dynamic Simulations

2021 ◽  
Vol 125 (5) ◽  
pp. 1487-1502
Author(s):  
Stephan Mohr ◽  
Felix Hoevelmann ◽  
Jonathan Wylde ◽  
Natascha Schelero ◽  
Juan Sarria ◽  
...  
Keyword(s):  
Molecular Dynamic ◽  
Gas Hydrate ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations

Construction of a coal char model and its combustion and gasification characteristics: Molecular dynamic simulations based on ReaxFF

Fuel ◽  
2021 ◽  
Vol 300 ◽  
pp. 120972
Author(s):  
Dikun Hong ◽  
Liang Liu ◽  
Chunbo Wang ◽  
Ting Si ◽  
Xin Guo
Keyword(s):  
Molecular Dynamic ◽  
Coal Char ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations

Effect of interlayer cations on montmorillonite swelling: Comparison between molecular dynamic simulations and experiments

2021 ◽  
Vol 204 ◽  
pp. 106034
Author(s):  
Kenji Yotsuji ◽  
Yukio Tachi ◽  
Hiroshi Sakuma ◽  
Katsuyuki Kawamura
Keyword(s):  
Molecular Dynamic ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations ◽  
Interlayer Cations

scholarly journals Flow of long chain hydrocarbons through carbon nanotubes (CNTs)

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Pranay Asai ◽  
Palash Panja ◽  
Raul Velasco ◽  
Milind Deo
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamic ◽  
Continuum Models ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations ◽  
Pharmaceutical Applications ◽  
Molecular Sizes ◽  
Hydrocarbon Molecules ◽  
Pressure Driven Flow ◽  
Long Chain

AbstractThe pressure-driven flow of long-chain hydrocarbons in nanosized pores is important in energy, environmental, biological, and pharmaceutical applications. This paper examines the flow of hexane, heptane, and decane in carbon nanotubes (CNTs) of pore diameters 1–8 nm using molecular dynamic simulations. Enhancement of water flow in CNTs in comparison to rates predicted by continuum models has been well established in the literature. Our work was intended to observe if molecular dynamic simulations of hydrocarbon flow in CNTs produced similar enhancements. We used the OPLS-AA force field to simulate the hydrocarbons and the CNTs. Our simulations predicted the bulk densities of the hydrocarbons to be within 3% of the literature values. Molecular sizes and shapes of the hydrocarbon molecules compared to the pore size create interesting density patterns for smaller sized CNTs. We observed moderate flow enhancements for all the hydrocarbons (1–100) flowing through small-sized CNTs. For very small CNTs the larger hydrocarbons were forced to flow in a cork-screw fashion. As a result of this flow orientation, the larger molecules flowed as effectively (similar enhancements) as the smaller hydrocarbons.

scholarly journals Exploring aromatic cage flexibility of the histone methyllysine reader protein Spindlin1 and its impact on binding mode prediction: an in silico study

2021 ◽  
Author(s):  
Chiara Luise ◽  
Dina Robaa ◽  
Wolfgang Sippl
Keyword(s):  
Molecular Dynamic ◽  
In Silico ◽  
Binding Pocket ◽  
Binding Mode ◽  
Molecular Dynamic Simulations ◽  
Flexible Docking ◽  
Dynamic Simulations ◽  
Binding Mode Prediction ◽  
Aromatic Cage ◽  
The Right

AbstractSome of the main challenges faced in drug discovery are pocket flexibility and binding mode prediction. In this work, we explored the aromatic cage flexibility of the histone methyllysine reader protein Spindlin1 and its impact on binding mode prediction by means of in silico approaches. We first investigated the Spindlin1 aromatic cage plasticity by analyzing the available crystal structures and through molecular dynamic simulations. Then we assessed the ability of rigid docking and flexible docking to rightly reproduce the binding mode of a known ligand into Spindlin1, as an example of a reader protein displaying flexibility in the binding pocket. The ability of induced fit docking was further probed to test if the right ligand binding mode could be obtained through flexible docking regardless of the initial protein conformation. Finally, the stability of generated docking poses was verified by molecular dynamic simulations. Accurate binding mode prediction was obtained showing that the herein reported approach is a highly promising combination of in silico methods able to rightly predict the binding mode of small molecule ligands in flexible binding pockets, such as those observed in some reader proteins.

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