scholarly journals O(N)algorithms in tight-binding molecular-dynamics simulations of the electronic structure of carbon nanotubes

2003 ◽  
Vol 67 (3) ◽  
Author(s):  
G. Dereli ◽  
C. Özdoğan
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Electronic Structure ◽  
Molecular Dynamics Simulations ◽  
Tight Binding ◽  
Dynamics Simulations ◽  
Structure Of Carbon Nanotubes

scholarly journals Snapshots of the Fragmentation for C70@Single-Walled Carbon Nanotube: Tight-Binding Molecular Dynamics Simulations

2021 ◽  
Vol 22 (8) ◽  
pp. 3929
Author(s):  
Ji Young Lee ◽  
Changhoon Lee ◽  
Eiji Osawa ◽  
Jong Woan Choi ◽  
Jung Chul Sur ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Relative Stability ◽  
Tight Binding ◽  
Energy Calculation ◽  
Single Walled Carbon ◽  
Early Stages ◽  
Dynamics Simulations ◽  
Walled Carbon Nanotubes

In previously reported experimental studies, a yield of double-walled carbon nanotubes (DWCNTs) at C70@Single-walled carbon nanotubes (SWCNTs) is higher than C60@SWCNTs due to the higher sensitivity to photolysis of the former. From the perspective of pyrolysis dynamics, we would like to understand whether C70@SWCNT is more sensitive to thermal decomposition than C60@SWCNT, and the starting point of DWCNT formation, which can be obtained through the decomposition fragmentation of the nanopeapods, which appears in the early stages. We have studied the fragmentation of C70@SWCNT nanopeapods, using molecular dynamics simulations together with the empirical tight-binding total energy calculation method. We got the snapshots of the fragmentation structure of carbon nano-peapods (CNPs) composed of SWCNT and C70 fullerene molecules and the geometric spatial positioning structure of C70 within the SWCNT as a function of dynamics time (for 2 picoseconds) at the temperatures of 4000 K, 5000 K, and 6000 K. In conclusion, the scenario in which C70@SWCNT transforms to a DWCNT would be followed by the fragmentation of C70, after C70, and the SWCNT have been chemically bonding in the early stages. The relative stability of fullerenes in CNPs could be reversed, compared to the ranking of the relative stability of the encapsulated molecules themselves.

Fusion of ultra thin carbon nanotubes: tight-binding molecular dynamics simulations

2002 ◽  
Vol 323 (1-4) ◽  
pp. 190-192 ◽  
Author(s):  
Takazumi Kawai ◽  
Yoshiyuki Miyamoto ◽  
Osamu Sugino ◽  
Yoshinori Koga
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Tight Binding ◽  
Thin Carbon ◽  
Dynamics Simulations

Electronic structure and tight-binding molecular dynamics simulations for calcium and strontium

Materialia ◽  
2020 ◽  
Vol 14 ◽  
pp. 100915
Author(s):  
Mazhalai Chellathurai ◽  
Gideon K. Gogovi ◽  
D.A. Papaconstantopoulos
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structure ◽  
Molecular Dynamics Simulations ◽  
Tight Binding ◽  
Dynamics Simulations

scholarly journals Tight-Binding Molecular Dynamics Simulations on Point Defects Diffusion and Interactions in Crystalline Silicon

1995 ◽  
Vol 396 ◽  
Author(s):  
M. tang ◽  
L. colombo ◽  
T. Diaz De La Rubia
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Point Defects ◽  
Crystalline Silicon ◽  
Tight Binding ◽  
Diffusion Path ◽  
Binding Energies ◽  
Defect Clusters ◽  
Dynamics Simulations

AbstractTight-binding molecular dynamics (TBMD) simulations are performed (i) to evaluate the formation and binding energies of point defects and defect clusters, (ii) to compute the diffusivity of self-interstitial and vacancy in crystalline silicon, and (iii) to characterize the diffusion path and mechanism at the atomistic level. In addition, the interaction between individual defects and their clustering is investigated.

scholarly journals Multiscale QM/MM Molecular Dynamics Simulations of the Trimeric Major Light-Harvesting Complex II

2021 ◽  
Author(s):  
Sayan Maity ◽  
Vangelis Daskalakis ◽  
Marcus Elstner ◽  
Ulrich Kleinekathöfer
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Chlorophyll A ◽  
Density Functional ◽  
Light Harvesting ◽  
Higher Plants ◽  
Tight Binding ◽  
Spectral Densities ◽  
Light Harvesting Complex ◽  
Dynamics Simulations

Photosynthetic processes are driven by sunlight. Too little of it and the photosynthetic machinery cannot produce the reductive power to drive the anabolic pathways. Too much sunlight and the machinery can get damaged. In higher plants, the major Light Harvesting Complex (LHCII) efficiently absorbs the light energy, but can also dissipate it when in excess (quenching). In order to study the dynamics related to the quenching process but also the exciton dynamics in general, one needs to accurately determine the so-called spectral density which describes the coupling between the relevant pigment modes and the environmental degrees of freedom. To this end, Born–Oppenheimer molecular dynamics simulations in a quantum mechanics/molecular mechanics (QM/MM) fashion utilizing the density functional based tight binding (DFTB) method have been performed for the ground state dynamics. Subsequently, the time-dependent extension of the long-range-corrected DFTB scheme has been employed for the excited state calculations of the individual chlorophyll-a molecules in the LHCII complex. The analysis of this data resulted in spectral densities showing an astonishing agreement with the experimental counterpart in this rather large system. This consistency with an experimental observable also supports the accuracy, robustness, and reliability of the present multi-scale scheme. In addition, the resulting spectral densities and site energies were used to determine the exciton transfer rate within a special pigment pair consisting of a chlorophyll-a and a carotenoid molecule which is assumed to play a role in the balance between the light harvesting and quenching modes.

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