TA-CENTER 125 mandrinaketa buruaren zinematika eta erresistentzia ikerketa

Proiektu honen helburua Bilboko Ingeniaritza Eskolako tailer mekanikoan dagoen d??andrea etxeko ta-center 125 mandrinaketa buruaren zinematika eta erresistentzia ikerketa izango da.Lehenik d??andrea etxeak pasatako planoekin,buruaren modelizazioa egingo da hiru dimentsiotan, mekanismoaren funtzionamendua ulertzeko solid works 2008 programaren bitartez. Honekin mandrinaketa buruaren kalkulu zinematikoa egingo da barnean duen engranai tren epizikloidalak kalkulatuz eta konprobatuz. Amaitzeko erresistentzia kalkuluak egingo dira buruak jasaten dituen indarrekin. Nx7.5 elementu finito bidezko programaz modelizatuko da eta emaitza teorikoak proba esperimental batekin alderatuko dira

Density functional theory embedding for correlated wavefunctions

Methods that exploit the intrinsic locality of molecular interactions show significant promise in making tractable the electronic structure calculation of large-scale systems. In particular, embedded density functional theory (e-DFT) offers a formally exact approach to electronic structure calculations in which the interactions between subsystems are evaluated in terms of their electronic density. In the following dissertation, methodological advances of embedded density functional theory are described, numerically tested, and applied to real chemical systems.

First, we describe an e-DFT protocol in which the non-additive kinetic energy component of the embedding potential is treated exactly. Then, we present a general implementation of the exact calculation of the non-additive kinetic potential (NAKP) and apply it to molecular systems. We demonstrate that the implementation using the exact NAKP is in excellent agreement with reference Kohn-Sham calculations, whereas the approximate functionals lead to qualitative failures in the calculated energies and equilibrium structures.

Next, we introduce density-embedding techniques to enable the accurate and stable calculation of correlated wavefunction (CW) in complex environments. Embedding potentials calculated using e-DFT introduce the effect of the environment on a subsystem for CW calculations (WFT-in-DFT). We demonstrate that WFT-in-DFT calculations are in good agreement with CW calculations performed on the full complex.

We significantly improve the numerics of the algorithm by enforcing orthogonality between subsystems by introduction of a projection operator. Utilizing the projection-based embedding scheme, we rigorously analyze the sources of error in quantum embedding calculations in which an active subsystem is treated using CWs, and the remainder using density functional theory. We show that the embedding potential felt by the electrons in the active subsystem makes only a small contribution to the error of the method, whereas the error in the nonadditive exchange-correlation energy dominates. We develop an algorithm which corrects this term and demonstrate the accuracy of this corrected embedding scheme.

Development and Application of Embedding Methods for the Simulation of Large Chemical Systems

The high computational cost of correlated wavefunction theory (WFT) calculations has motivated the development of numerous methods to partition the description of large chemical systems into smaller subsystem calculations. For example, WFT-in-DFT embedding methods facilitate the partitioning of a system into two subsystems: a subsystem A that is treated using an accurate WFT method, and a subsystem B that is treated using a more efficient Kohn-Sham density functional theory (KS-DFT) method. Representation of the interactions between subsystems is non-trivial, and often requires the use of approximate kinetic energy functionals or computationally challenging optimized effective potential calculations; however, it has recently been shown that these challenges can be eliminated through the use of a projection operator. This dissertation describes the development and application of embedding methods that enable accurate and efficient calculation of the properties of large chemical systems.

Chapter 1 introduces a method for efficiently performing projection-based WFT-in-DFT embedding calculations on large systems. This is accomplished by using a truncated basis set representation of the subsystem A wavefunction. We show that naive truncation of the basis set associated with subsystem A can lead to large numerical artifacts, and present an approach for systematically controlling these artifacts.

Chapter 2 describes the application of the projection-based embedding method to investigate the oxidative stability of lithium-ion batteries. We study the oxidation potentials of mixtures of ethylene carbonate (EC) and dimethyl carbonate (DMC) by using the projection-based embedding method to calculate the vertical ionization energy (IE) of individual molecules at the CCSD(T) level of theory, while explicitly accounting for the solvent using DFT. Interestingly, we reveal that large contributions to the solvation properties of DMC originate from quadrupolar interactions, resulting in a much larger solvent reorganization energy than that predicted using simple dielectric continuum models. Demonstration that the solvation properties of EC and DMC are governed by fundamentally different intermolecular interactions provides insight into key aspects of lithium-ion batteries, with relevance to electrolyte decomposition processes, solid-electrolyte interphase formation, and the local solvation environment of lithium cations.

On an embedding property of generalized Carter subgroups

If E and F are saturated formations, we say that E is strongly contained in F if for any solvable group G with E-subgroup, E, and F-subgroup, F, some conjugate of E is contained in F. In this paper, we investigate the problem of finding the formations which strongly contain a fixed saturated formation E.

Our main results are restricted to formations, E, such that E = {G|G/F(G) ϵT}, where T is a non-empty formation of solvable groups, and F(G) is the Fitting subgroup of G. If T consists only of the identity, then E=N, the class of nilpotent groups, and for any solvable group, G, the N-subgroups of G are the Carter subgroups of G.

We give a characterization of strong containment which depends only on the formations E, and F. From this characterization, we prove:

If T is a non-empty formation of solvable groups, E = {G|G/F(G) ϵT}, and E is strongly contained in F, then

(1) there is a formation V such that F = {G|G/F(G) ϵV}.

(2) If for each prime p, we assume that T does not contain the class, S_p’, of all solvable p’-groups, then either E = F, or F contains all solvable groups.

This solves the problem for the Carter subgroups.

We prove the following result to show that the hypothesis of (2) is not redundant:

If R = {G|G/F(G) ϵS_r’}, then there are infinitely many formations which strongly contain R.

The Marine Science Library, Resource Center : poster presentation

The first concept of a new library was introduced in 2001 by a faculty member at the University of Texas Marine Science Institute. The suggestion for the construction of a new library was based on two specific reasons: existing library is located in one of the most vulnerable buildings to hurricane damage and the library has outgrown its current space. This presentation provides a general overview of the current status and changing needs of the Marine Science Library and how the idea of a new library finally became a reality

Invertible dark-center diffraction of the metal film induced by femtosecond laser

We found reversible dark-center diffraction of the transmitted probe beam passing through the chromium film. which is induced by the pump femtosecond laser. The dark-center diffraction of I he transmitted probe beam appears and disappears with and without the pump beam. A view of diffractive optics with binary phase plate is put forward, which explains the reversible dark-center diffractive optical phenomenon. The pre-ablated hole on the metal film can be regarded as a uniform light filed without phase modulation, the Surrounding Circular part around the pre-ablated hole can be regarded as "phase modulated". Therefore, this diffraction optic view might be helpful for us to understand the phase change of the metal film introduced by the femtosecond laser pulse. (C) 2008 Elsevier B.V, All rights reserved.

Study of near-infrared nonvolatile two-center holographic recording in LiNbO3:Fe:Rh crystal

The near-infrared nonvolatile holographic recording has been realized in a doubly doped LiNbO3:Fe:Rh crystal by the traditional two-center holographic recording scheme, for the first time. The recording performance of this crystal has been investigated by recording with 633 nm red light, 752 nm red light and 799 nm near-infrared light and sensitizing with 405 nm purple light. The experimental results show that, co-doped with Fe and Rh, the near-infrared absorption and the photovoltaic coefficient of shallow trap Fe are enhanced in this LiNbO3:Fe:Rh crystal, compared with other doubly doped LiNbO3 crystals Such as LiNbO3:Fe:Mn. It is also found that the sensitizing light intensity affects the near-infrared recording sensitivity in a different way than two-center holographic recording with shorter wavelength, and the origin of experimental results is analyzed. (C) 2007 Elsevier GrnbH. All rights reserved.

Embedding quantum simulators

79 p.

First-principles calculations of electronic structures and absorption spectra of YAlO3 crystals with F center

National Nature Science Foundation of China (Grant No. 60607015)

Impact pathway analysis for research planning: the case of aquatic resources research in the WorldFish Center

In line with its mandate of poverty reduction and sustainable development, the WorldFish Center is orienting its research towards high impact scientific activity. Identifying such activities is the task of prospective impact assessment, in turn based on impact pathway analysis. The paper describes a framework for analyzing benefits from aquatic resources research, the relevant research categories, pathways to impact by category, and indicators along each pathway that can be estimated in order to quantify probable research impact.