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Article
Open AccessThree-Dimensional Carbon Allotropes Comprising Phenyl Rings and Acetylenic Chains in sp+sp2 Hybrid Networks
We here identify by ab initio calculations a new type of three-dimensional (3D) carbon allotropes that consist of phenyl rings connected by linear acetylenic chains in sp+sp2 bonding networks. These structures ar...
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Article
Thermal Behavior of Caged Silsesquioxane (POSS) Studied by Molecular Dynamics Simulations
In order to simulate the thermal behavior of one of the most useful inorganic–organic hybrid materials, octa-functional polyhedral oligomeric silsesquioxane (POSS), molecular dynamics (MD) simulations of cryst...
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Article
Thermodynamic stability of C3H8 hydrate of cubic structure IV using lattice dynamics
The thermodynamic properties of propane clathrate hydrate with cubic structure IV were studied using a method based on the solid solution theory of van der Waals and Platteeuw but allows one to take into accou...
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Article
Prediction and analysis of flow behavior of a polymer melt through nanochannels using artificial neural network and statistical methods
A new methodology, namely, artificial neural network (ANN) approach was proposed for modeling and predicting flow behavior of the polyethylene melt through nanochannels of nanoporous alumina templates. Wetting...
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Article
Theoretical insights into the formation, structure, and electronic properties of anticancer oxaliplatin drug and cucurbit[n]urils n = 5 to 8
Geometries, formation and electronic properties of cucurbit[n]uril-oxaliplatin n = 5–8, host-guest complexes are investigated with DFT calculations. The formation of inclusion complexes of CB[n]-oxaliplatin are f...
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Chapter and Conference Paper
Realization of a Computer Simulation Environment Based on ITBL and a Large Scale GW Calculation Performed on This Platform
An extraordinarily large GRID environment has been established over Japan by using SuperSINET based on ITBL connecting 4 supercomputer facilities. This new supercomputing environment has been used for a large ...
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Chapter
Calculating Transport Properties of Nanometer-Scale Systems: Nanodevice Applications of Carbon Nanotubes and Organic Molecules
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Article
Marangoni convection in the LiCaAIF6 crystal growth by the Czochralski technique
Numerical simulation of the mixed convection induced by buoyancy, crystal rotation, and also unbalanced surface tension at the melt-gas interface is conducted by means of the finite volume method in the model ...
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Chapter
Program Tuning for Large-Scale Simulations in Computational Materials Science
In this paper, several examples of program tuning for vector and parallel machines and their efficiencies are studied. For the vector machine, we modify a Monte Carlo code to determine its practical maximum sp...
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Chapter and Conference Paper
Efficiency of parallel machine for large-scale simulation in computational physics
In this paper, we report on the efficiency of parallelization for atomistic-level large-scale simulations. Tight-binding and ab-initio molecular dynamics simulations are carried out on a supercomputer HITAC S-380...
