Direct simulation of proton-coupled electron transfer reaction dynamics and mechanisms

Proton-coupled electron transfer (PCET) reactions are ubiquitous throughout chemistry and biology. However, challenges arise in both the the experimental and theoretical investigation of PCET reactions; the rare-event nature of the reactions and the coupling between quantum mechanical electron- and proton-transfer with the slower classical dynamics of the surrounding environment necessitates the development of robust simulation methodology. In the following dissertation, novel path-integral based methods are developed and employed for the direct simulation of the reaction dynamics and mechanisms of condensed-phase PCET.

MODIFIED DIRECT TWOS-COMPLEMENT PARALLEL ARRAY MULTIPLICATION ALGORITHM FOR COMPLEX MATRIX OPERATION

A direct twos-complement parallel array multiplication algorithm is introduced and modified for digital optical numerical computation. The modified version overcomes the problems encountered in the conventional optical twos-complement algorithm. In the array, all the summands are generated in parallel, and the relevant summands having the same weights are added simultaneously without carries, resulting in the product expressed in a mixed twos-complement system. In a two-stage array, complex multiplication is possible with using four real subarrays. Furthermore, with a three-stage array architecture, complex matrix operation is straightforwardly accomplished. In the experiment, parallel two-stage array complex multiplication with liquid-crystal panels is demonstrated.

A Direct Approach to Robustness Optimization

This dissertation reformulates and streamlines the core tools of robustness analysis for linear time invariant systems using now-standard methods in convex optimization. In particular, robust performance analysis can be formulated as a primal convex optimization in the form of a semidefinite program using a semidefinite representation of a set of Gramians. The same approach with semidefinite programming duality is applied to develop a linear matrix inequality test for well-connectedness analysis, and many existing results such as the Kalman-Yakubovich--Popov lemma and various scaled small gain tests are derived in an elegant fashion. More importantly, unlike the classical approach, a decision variable in this novel optimization framework contains all inner products of signals in a system, and an algorithm for constructing an input and state pair of a system corresponding to the optimal solution of robustness optimization is presented based on this information. This insight may open up new research directions, and as one such example, this dissertation proposes a semidefinite programming relaxation of a cardinality constrained variant of the H ∞ norm, which we term sparse H ∞ analysis, where an adversarial disturbance can use only a limited number of channels. Finally, sparse H ∞ analysis is applied to the linearized swing dynamics in order to detect potential vulnerable spots in power networks.

An investigation of a method of underwater propulsion by direct gas injection

This report presents the results of an investigation of a method of underwater propulsion. The propelling system utilizes the energy of a small mass of expanding gas to accelerate the flow of a large mass of water through an open ended duct of proper shape and dimensions to obtain a resultant thrust. The investigation was limited to making a large number of runs on a hydroduct of arbitrary design, varying between wide limits the water flow and gas flow through the device, and measuring the net thrust caused by the introduction and expansion of the gas.

In comparison with the effective exhaust velocity of about 6,000 feet per second observed in rocket motors, this hydroduct model attained a maximum effective exhaust velocity of more than 27,000 feet per second, using nitrogen gas. Using hydrogen gas, effective exhaust velocities of 146,000 feet per second were obtained. Further investigation should prove this method of propulsion not only to be practical but very efficient.

This investigation was conducted at Project No. 1, Guggenheim Aeronautical Laboratory, California Institute of Technology, Pasadena, California.

Current dependence of the energy gap in superconductors : a direct measurement

From the tunneling characteristics of a tin-tin oxide-lead junction, a direct measurement has been made of the energy-gap variation for a superconductor carrying a current in a compensated geometry. Throughout the region investigated – several temperatures near T_c and down to a reduced temperature t = 0.8 –the observed current dependence agrees quite well with predictions based on the Ginzburg-Landau-Gor’kov theory. Near T_c the predicted temperature dependence is also well verified, though deviations are observed at lower temperatures; even for the latter, the data are internally consistent with the temperature dependence of the experimental critical current. At the lowest temperature investigated, t = 0.8, a small “Josephson” tunneling current allowed further a direct measurement of the electron drift velocity at low current densities. From this, a preliminary experimental value of the critical velocity, believed to be the first reported, can be inferred in the basis of Ginzburg-Landau theory. For tin at t = 0.8, we find v_c = 87 m/sec. This value does not appear fully consistent with those predicted by recent theories for superconductors with short electronic mean-free-paths.

Not just another pretty reef: the Gainesville Florida Reef, a satellite of the worldwide Hyperbolic Crochet Coral Reef project: poster presentation

The Gainesville Florida Reef, a satellite of the Worldwide Hyperbolic Crochet Coral Reef, project not only shows the beauty of reefs but serves to: • Foster scientific communication through the visual arts • Raise awareness of the fragility of our coral reefs and the entire ecosystem • Support learning by creating physical models of geometric principles • Connect several areas on campus, including fine arts, mathematics and ecology and environmental sciences through collaboration and mutual interest • Encourage local community and alumni involvement through creating, observing and learning