Informatics, Modeling & Simulation – Page 32

Multiscale modeling carbon nanotube growth on a supercapacitor electrode

Vasenkov A.V., CFD Research Corporation, US

Recently, the supercapacitors utilizing Carbon Nanotubes (CNTs) were reported. Currently, the fabrication of CNT-based supercapacitors involves manipulation of CNTs that is difficult and expensive owing to tiny size of CNTs. The direct deposition of well [...]

Computations on Encapsulations of Lanthanides into C74

Slanina Z., Nagase S., Institute for Molecular Science, JP

While the empty C74 fullerene has still not been available, various related C74-based metallofullerenes have been known and studied vigorously like Ca@C74, Sm@C74, Sr@C74, Ba@C74, La@C74, Eu@C74, Yb@C74, Sc2@C74 or Er3@C74. This contributions will deal [...]

Structures and Mechanism of MOF-505 and Cu-ZSM-5 Promoted Mukaiyama Aldol Reaction: An ONIOM study

Yadnum S., Choomwattana S., Khongpracha P., Limtrakul J., Kasetsart University, TH

The reaction mechanism of Metal organic framework (MOF-505) and Cu-exchange ZSM-5 zeolite promoted Mukaiyama Aldol reaction is studied theoretically. Density-functional theory (B3LYP/6-31G(d,p)) and ONIOM (B3LYP/6-31G(d,p):UFF) have been employed to investigate the reaction of Mukaiyama aldol [...]

Comparing the Stabilities of Nanoclusters and Cluster-Based Materials: Alkali Halides and the First Row Element Compounds

Sangthong W., Bromley S.T., Illasc F., Limtrakul J., Kasetsart University, TH

The stability of (MX)12 cage clusters and cluster-based polymorphs of a large range of alkali halides and the first row element compounds (LiF, BeO, BN and C) were investigated using state-of-the-art plane wave density functional [...]

DFT Calculation of interaction energies in model alanine and valine using different Basis sets

Singh J., Singh S.C., Singh J., Singh S.C., Allahabad University, IN

Alanine and valine are the most important primary amino acids and take important roles in the protein, DNA, RNA and other biological molecular synthesis. Computational approaches to solve the complex problem in material science and [...]

Dynamic change in water meniscus arising from tapping of an AFM tip

Hong S.D., Choi H.J., Ha M.Y., Jang J., Pusan National University, KR

We perform a molecular dynamics simulation to emulate the retraction followed by re-approach of an AFM with respect to a surface. We found a hysteresis in the snap-off distance and energy during such a tapping [...]

The Theoretical Investigation of Oxidative Dehydrogenation of Ethane to Ethene over Fe-ZSM-5: a QM/MM Study

Bobuatong K., Sirijaraensre J., Khongpracha P., Pantu P., Limtrakul J., Laboratory for Computational and Applied Chemistry, Physical Chemistry Division, TH

The complete detailed reaction mechanism for the oxidative dehydrogenation of ethane over Fe-ZSM-5 zeolite has been systematically investigated by means of the ONIOM(MP2/6-31G(d,p):UFF)//ONIOM(B3LYP/6-31G(d,p):UFF) scheme. Two types of reaction mechanisms for the oxidative dehydrogenation of ethane [...]

Dehydration of Hydrous Ethanol to Ethylene over H-MOR Investigated by the ONIOM Method

Meeprasert J., Choomwattana S., Pantu P., Limtrakul J., Laboratory for Computational and Applied Chemistry, Physical Chemistry Division, TH

The conversion of ethanol to ethylene, which is one of the most important feed stocks for the petrochemical industry, is of particular commercial interest. Two mechanisms, stepwise and concerted, of the ethanol dehydration to ethylene [...]

Design of Silicon-based Leaky-mode Resonant Nanopatterned Devices Using Inverse Numerical Methods

Shokooh-Saremi M., Magnusson R., Suleski T.J., Johnson E.G., University of Texas at Arlington, US

We present single-layer, silicon-based resonant leaky-mode elements implemented with periodic waveguide layers. This new device class has wide applicability in photonic devices and systems. Leaky waveguide modes can be exited when an incident light beam [...]

Molecular Simulation Studies for the Synthesis of Ni Nanowires in Zeolite Cancrinite

Huertas-Miranda J.A., Quiñones-Fontalvo L., Martínez-Iñesta M.M., University of Puerto Rico, US

Evaluation of the spatial distribution of Ni metal atoms inside CAN was done at two Si/ Al ratios and four Ni loadings. Using Sorption from Material Studio 4.0 (Accelrys, Inc.), Metropolis Monte Carlo simulations under [...]