First-principle calculations on CO oxidation catalyzed by a gold nanoparticle.

We have elucidated the mechanism of CO oxidation catalyzed by gold nanoparticles through first-principle density-functional theory (DFT) calculations. Calculations on selected model show that the low-coordinated Au atoms of the Au(29) nanoparticle carry slightly negative charges, which enhance the O(2) binding energy compared with the corresponding bulk surfaces. Two reaction pathways of the CO oxidation were considered: the Eley-Rideal (ER) and Langmuir-Hinshelwood (LH).

Identifying the O2 diffusion and reduction mechanisms on CeO2 electrolyte in solid oxide fuel cells: a DFT + U study.

The interactions and reduction mechanisms of O2 molecule on the fully oxidized and reduced CeO2 surface were studied using periodic density functional theory calculations implementing on-site Coulomb interactions (DFT + U) consideration. The adsorbed O2 species on the oxidized CeO2 surface were characterized by physisorption. Their adsorption energies and vibrational frequencies are within -0.

Potential of mean force for Syrian hamster prion epitope protein--monoclonal fab 3f4 antibody interaction studies.

Simulating antigen-antibody interactions are crucial for understanding antigen-antibody associations in immunology. To shed further light on this question, we study a dissociation of the Syrian hamster prion epitope protein-fab 3f4 antibody complex structure. The stretching, that is, the distance between the center of mass of the prion epitope protein and the fab 3f4 antibody, has been studied using potential of mean force (PMF) calculations based on molecular dynamics (MD) and the implicit water model.

COPD - endurance training via mobile phone.

The purpose of this study is to encourage patients who suffer from Chronic Obstructive Pulmonary Disease (COPD) to get regular daily exercise via walking. When the patient is exercising at home, the platform generates a short message service (SMS) message to the patient inverted exclamation mark|s mobile phone telling him/her at what level of intensity (i.e.

A computational study on the decomposition of formic acid catalyzed by (H2O)x, x = 0-3: comparison of the gas-phase and aqueous-phase results.

The mechanisms for the water-catalyzed decomposition of formic acid in the gas phase and aqueous phase have been studied by the high-level G2M method. Water plays an important role in the reduction of activation energies on both dehydration and decarboxylation. It was found that the dehydration is the main channel in the gas phase without any water, while the decarboxylation becomes the dominant one with water catalyzed in the gas phase and aqueous phase.

Care for Asthma via Mobile Phone (CAMP).

The primary goal of the Care for Asthma via Mobile Phone (CAMP) service is to provide an effective method by which Taiwan's asthma patients can easily monitor their asthma symptoms using a common mobile phone. With the CAMP service, the patient uses his own cellular phone to submit his daily peak expiratory flow rate (PEFR) and answer a simple questionnaire regarding to daily activities. The CAMP service participant then receives an asthma symptom assessment and care suggestion message immediately after imputing his information.

Adsorption configurations and energetics of BClx (x=0-3) on TiO2 anatase (101) and rutile (110) surfaces.

This study investigates the adsorption and reactions of boron trichloride and its fragments (BClx) on the TiO2 anatase (101) and rutile (110) surfaces by first-principles calculations. The results show that the possible absorbates on the TiO2 anatase and rutile surfaces are very similar. The single- and double-site adsorption configurations are found for both anatase and rutile surfaces.

Computational study on the kinetics and mechanisms for the unimolecular decomposition of formic and oxalic acids.

The kinetics and mechanisms for the unimolecular decomposition reactions of formic acid and oxalic acid have been studied computationally by the high-level G2M(CC1) method and microcanonical RRKM theory. There are two reaction pathways in the decomposition of formic acid: The dehydration process starting from the Z conformer is found to be the dominant, whereas the decarboxylation reaction starting from the E conformer is less competitive. The predicted rate constants for the dehydration and decarboxylation reactions are in good agreement with the experimental data.

Random-dot pattern design of a light guide in an edge-lit backlight: integration of optical design and dot generation scheme by the molecular-dynamics method.

We present the methodology of an integration of a dot generation scheme by a molecular-dynamics (MD) method and the subsequent software optical design phase by software. The MD dot generation scheme proposed has great advantages when integrated into the optical design phase. These advantages include the variable r-cut and reflective boundary condition techniques, both of which could achieve a high-density variation of dot distribution.

A VR planning system for craniosynostosis surgery.

The goal of our project is to build a system which could utilize the Virtual Reality (VR) techniques for the pre-operative planning of craniosynostosis. The system includes different modules. We use the tetrahedral volume meshes for the basic structure for the models which surgery is planning on.

Bottle beam from a bare laser for single-beam trapping.

We demonstrate that a laser beam converging from a specific transverse mode is a bottle beam, as described in J. Opt. Soc.

Nanolayer parametric instability in near-field optics.

Parametric decay of electromagnetic waves into two Langmuir oscillations near the quarter critical density is suggested as being attributable to an enhanced electric field and to surface-enhanced Raman scattering in near-field optics. A nanolayer of silver aggregates localizes the wave in the evanescent region to a one-wavelength span and results in a wave-number mismatch as well as in a reduced growth rate. The fastest-growing mode has a growth rate that scales with the square root of the nanolayer's thickness.

Derivation of the density functional theory from the cluster expansion.

The density functional theory is derived from a cluster expansion by truncating the higher-order correlations in one and only one term in the kinetic energy. The formulation allows self-consistent calculation of the exchange correlation effect without imposing additional assumptions to generalize the local density approximation. The pair correlation is described as a two-body collision of bound-state electrons, and modifies the electron- electron interaction energy as well as the kinetic energy.

Variational analysis for photonic molecules: application to photonic benzene waveguides.

A type of artificial molecule, called the photonic molecule, is investigated. It consists of coupled-defect atoms in photonic crystals. We theoretically present a method to determine the frequency of each resonant mode for the photonic molecule.

Poincaré cycle of a multibox Ehrenfest urn model with directed transport.

We propose a generalized Ehrenfest urn model of many urns arranged periodically along a circle. The evolution of the urn model system is governed by a directed stochastic operation. Method for solving an N-ball, M-urn problem of this model is presented.

Linear and time-dependent behavior of the gyrotron backward-wave oscillator.

Formation of axial modes in the gyrotron backward-wave oscillator is examined in the perspective of optimum conditions for beam-wave interactions. Distinctive linear properties are revealed and interpreted physically. Nonlinear implications of these properties (specifically, the role of high-order axial modes) are investigated with time-dependent simulations.

Geometric and statistical properties of the mean-field hydrophobic-polar model, the large-small model, and real protein sequences.

Lattice models, for their coarse-grained nature, are best suited for the study of the "designability problem," the phenomenon in which most of the about 16 000 proteins of known structure have their native conformations concentrated in a relatively small number of about 500 topological classes of conformations. Here it is shown that on a lattice the most highly designable simulated protein structures are those that have the largest number of surface-core switchbacks. A combination of physical, mathematical, and biological reasons that causes the phenomenon is given.

Thermodynamics of catalytic formation of dimethyl ether from methanol in acidic zeolites.

We present a theoretical study of the formation of the first intermediate, dimethyl ether, in the methanol to gasoline conversion within the framework of an ab initio molecular dynamics approach. The study is performed under conditions that closely resemble the reaction conditions in the zeolite catalyst including the full topology of the framework. The use of the method of thermodynamic integration allows us to extract the free-energy profile along the reaction coordinate.

Mean-field HP model, designability and alpha-helices in protein structures.

Analysis of the geometric properties of a mean-field HP model on a square lattice for protein structure shows that structures with a large number of switchbacks between surface and core sites are chosen favorably by peptides as unique ground states. Global comparison of model (binary) peptide sequences with concatenated (binary) protein sequences listed in the Protein Data Bank and the Dali Domain Dictionary indicates that the highest correlation occurs between model peptides choosing the favored structures and those portions of protein sequences containing alpha helices.

Self-diffusion of small clusters on fcc metal (111) surfaces.

We use ab initio density-functional theory supplemented with the embedded-atom method to study the self-diffusion of small clusters on the (111) surface of eight fcc metals. A zigzag motion is found to be important in the dimer and tetramer diffusions. The dimer diffuses by a zigzag and concerted motion.

Saturated behavior of the gyrotron backward-wave oscillator.

Physical processes in the gyrotron backward-wave oscillator (gyro-BWO) are investigated theoretically. Results indicate highly current-sensitive field profiles and hence sharply contrasting linear and saturated behaviors. The linear field extends over the entire structure length, whereas the saturated profile depends strongly on the energetics in the internal feedback loop.