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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
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
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 [...]
A Mechanistic Investigation on 1,5- to 2,6-Dimethylnaphthalene Isomerization Catalyzed by Acidic Beta Zeolite: An ONIOM Study with a Newly Developed Density Functional Theory
Kumsapaya C., Bobuatong K., Choomwattana S., Khongpracha P., Tantirungrotechai Y., Limtrakul J., Kasetsart University, TH
2,6-Dimethylnaphthalene (DMN) is the key intermediate in the synthesis of poly (ethylene naphthalate) (PEN), a high-performance polymeric material. The processes to produce 2,6-DMN have been the focus of numerous experimental investigations, yet there is no [...]
A Study on Numerical Analysis of Stress Distribution for Thermal Nanoimprint Lithography Process
We investigated the deformation of the viscoelastic polymethyl methacrylene (PMMA) resist wherein a rigid SiO2 stamp with a rectangular line pattern is imprinted for thermal nano-imprint lithography (NIL). We calculated the stress distribution in the [...]
The Quantum Confinement Effect on the Adsorption and Reaction of Aliphatic and Aromatic Hydrocarbons on ‘Nano Reactor’ ZSM-5 Zeolite: A Newly Developed Density Functional Theory (DFT) Investigation
Boekfa B., Choomwattana S., Maitarad P., Limtrakul J., Limtrakul P., Limtrakul J., Limtrakul P., Kasetsart University, TH
The quantum confinement effect on the adsorption and reaction mechanism of aliphatic and aromatic hydrocarbons on H-ZSM-5 zeolite was studied for the first time with a newly developed functional, M06L. With this well calibrated method, [...]
Effect of Nonlinear Structural Stiffness on the Response of Capacitive MEMS Devices
In this paper, a design technique is presented that can linearize the response of MEMS capacitive elements such as tunable capacitors, capacitive sensors and out-of-plane electrostatic actuators. The method combinations the electrode flexibility and nonlinear [...]
Silicon die self-alignment on a wafer: stable and instable modes
To create advanced Microsystems by 3D integration, die-to-wafer assembly is required to obtain fast and reliable packaging. In order to overcome the main difficulties of current techniques, self-assembly methods are promising due to their serial [...]