scholarly journals The Study of Boron-Nitride Nanotube Behavior as an Atomic Nano-Pump for Biomedicine Applications

2021 ◽  
Author(s):  
Roozbeh Sabetvand ◽  
Hesamodin Jami
Keyword(s):  
Molecular Dynamics ◽  
Kinetic Energy ◽  
Boron Nitride ◽  
Parameter Optimization ◽  
Fullerene Molecule ◽  
Md Simulations ◽  
Boron Nitride Nanotube ◽  
Equilibrium Process ◽  
First Time ◽  
Excellent Stability

Abstract In this study we use molecular dynamics (MD) simulations to describe the nanopumping process of Boron Nitride Nanotube (BNNT) with fullerene molecule displacement for the first time. Technically, for the simulation of BNNT and fullerene structures, we used Tersoff force-field. The result of the equilibrium process of these structures shows the excellent stability of them which this atomic behavior arises from the appropriate settings in our MD simulations. Further, to describe the BNNT nanopumping process, we calculate the velocity and translational/rotational kinetic energy of fullerene molecule. Numerically, by increasing of simulated structures temperature from 275 K to 350 K, the nanopumping time varies from 9.31 ps to 8.55 ps, respectively. Further, the atomic wave producing in BNNT is an important parameter for nanopumping process and we decrease the nanopumpint time to 7.79 ps by this atomic parameter optimization.

Constant-Temperature Molecular-Dynamics Simulation of the 2D Melting Transition of Rb and K

1992 ◽  
Vol 291 ◽  
Author(s):  
J. D. Fan ◽  
Zhi-Xiong Cai
Keyword(s):  
Molecular Dynamics ◽  
Constant Temperature ◽  
Md Simulations ◽  
Dynamics Simulation ◽  
Melting Transition ◽  
Histogram Method ◽  
Graphite Intercalation ◽  
2D System ◽  
Incommensurate Structures ◽  
First Time

ABSTRACTThe energy histogram method, introduced by Ferrenberg and Swendsen [Phys. Rev. Lett., 61, 2635, (1988) and 63, 1195, (1989)], was applied for the first time to the constant temperature molecular dynamics (MD) simulation of a two-dimensional (2D) system with incommensurate structures. We performed MD simulations for the stage-2 graphite intercalation compounds (GIC's) with Rb or K being the intercalants (Rb-GIC's and K- GIC's). The temperature dependence of the specific heat, Cv, is calculated for various sizes up to 864 atoms. The melting temperature was found to be 158 K for Rb-GIC's and 119 K for K-GIC's, respectively, which are in agreement with the experimental observations.

Molecular dynamics simulations of grain boundary diffusion in Al using embedded atom method potentials

1995 ◽  
Vol 10 (7) ◽  
pp. 1589-1592 ◽  
Author(s):  
Chun-Li Liu ◽  
S.J. Plimpton
Keyword(s):  
Molecular Dynamics ◽  
Grain Boundary ◽  
Boundary Diffusion ◽  
Md Simulations ◽  
Embedded Atom Method ◽  
Melting Temperatures ◽  
Embedded Atom ◽  
Pair Potentials ◽  
Dynamics Simulations ◽  
First Time

Molecular dynamics (MD) simulations of diffusion in a Σ5(310) [001] Al tilt grain boundary were performed using for the first time three different potentials based on the embedded atom method (EAM). The EAM potentials that produce more accurate melting temperatures also yield activation energies in better agreement with experimental data. Compared to pair potentials, the EAM potentials also give more accurate results.

scholarly journals Theoretical insights into the dissociation process for dissociative electron attachment to adenine and its tautomer

2020 ◽  
Vol 38 (4) ◽  
pp. 277-284
Author(s):  
Ying Zhang ◽  
Xing Wang ◽  
Zhongfeng Xu
Keyword(s):  
Molecular Dynamics ◽  
Density Matrix ◽  
Gas Phase ◽  
Electron Attachment ◽  
Closed Shell ◽  
Md Simulations ◽  
Ab Initio Molecular Dynamics ◽  
Dissociative Electron Attachment ◽  
Dissociation Process ◽  
First Time

AbstractThe ab initio molecular dynamics (MD) simulations using an atom-centered density matrix propagation method are carried out in the first time to investigate the dissociative electron attachment (DEA) processes of adenine and its tautomer in the gas phase. Since the incoming electron are captured on the lowest π∗ anti-bond orbital, which is led to the different N–H bond, the C–H bond and the C–N bond are broken. The dominant anion observed in DEA dissociation process is the closed-shell dehydrogenated anion (Ade − H)−. The additional anions (Ade − NH2)− and (Ade − 2H)− are also obtained in ADMP simulation. The results are well consistent with the previous DEA experimental results. Thus, the ADMP method is used to gain a more intuitive and better understanding of the necessary dissociation process in the DEA experiment.

HETEROGENEOUS SOLIDIFICATION OF ALUMINUM ON BORON-NITRIDE NANOTUBE

NANO ◽  
2010 ◽  
Vol 05 (06) ◽  
pp. 361-367
Author(s):  
Y. F. LI ◽  
H. Q. YU ◽  
H. LI ◽  
K. M. LIEW ◽  
X. F. LIU
Keyword(s):  
Molecular Dynamics ◽  
Boron Nitride ◽  
Heterogeneous Nucleation ◽  
Boron Nitride Nanotubes ◽  
Boron Nitride Nanotube ◽  
Hierarchical Nanostructures ◽  
Structural Relevance ◽  
Hollow Cylinders ◽  
Dynamics Simulations ◽  
Internal Potential

Molecular dynamics simulations are carried out to examine the heterogeneous solidification of aluminum solution seeded by foreign boron-nitride nanotubes (BNNTs). The final structure indicates noticeably that Al atoms are concentrated to form incredible hierarchical nanostructures composed of coaxial and equidistant cylindrical shells with the BNNTs as the heterogeneous core. The structures of so-formed Al cylinders show strict structural matching and strong structural relevance with BNNTs. Heterogeneous solidification occurred on BNNTs follows a spiral nucleating mechanism. Heredity effect of these hollow cylinders can be clearly observed during the heterogeneous nucleation. The uniform internal potential field around BNNTs is found to be responsible for the formation of the coaxial cylindrical Al shells.

scholarly journals Controlled generation of luminescent centers in hexagonal boron nitride by irradiation engineering

2021 ◽  
Vol 7 (8) ◽  
pp. eabe7138
Author(s):  
M. Fischer ◽  
J. M. Caridad ◽  
A. Sajid ◽  
S. Ghaderzadeh ◽  
M. Ghorbani-Asl ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Optical Properties ◽  
Kinetic Energy ◽  
Boron Nitride ◽  
Ab Initio Calculations ◽  
Room Temperature ◽  
Hexagonal Boron Nitride ◽  
Two Dimensional ◽  
Dynamics Simulations ◽  
Luminescent Centers

Luminescent centers in the two-dimensional material hexagonal boron nitride have the potential to enable quantum applications at room temperature. To be used for applications, it is crucial to generate these centers in a controlled manner and to identify their microscopic nature. Here, we present a method inspired by irradiation engineering with oxygen atoms. We systematically explore the influence of the kinetic energy and the irradiation fluence on the generation of luminescent centers. We find modifications of their density for both parameters, while a fivefold enhancement is observed with increasing fluence. Molecular dynamics simulations clarify the generation mechanism of these centers and their microscopic nature. We infer that VNCB and VB− are the most likely centers formed. Ab initio calculations of their optical properties show excellent agreement with our experiments. Our methodology generates quantum emitters in a controlled manner and provides insights into their microscopic nature.

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