Storage potential and utilization of tilapia mince

Production of mince from Tilapia using a combination of physical and chemical methods was found to improve the storage life of the mince in the deep freezer. Though the chemical composition of the mince was slightly affected, the mince was microbiologically stable throughout the five weeks frozen storage. Fish cakes prepared traditionally from tilapia minces were more acceptable than oven dried cakes. Production of fish cakes form tilapia will improve utilization of this species in areas where small size tilapia are regarded as fish of low economic value

Development of selection methods for steels and their heat treatments

Designers who want to manufacture a hardenable steel component need to select both the steel and its heat treatment. This project aims to develop a selection methodology for steels and process routes as an aid to designers. Three studies were conducted: - production of software to calculate the "equivalent diameter" and "equivalent Jominy distance" for simple shapes of a steel component; - prediction of semi-empirical Jominy curves (as-cooled) using CCT diagrams and process modelling methods, which were validated by experiment on plain carbon steels; - investigation of tempering of Jominy bars to explore the potential for semi-empirical models for the hardness after tempering.

Advanced density functional theory methods for materials science

In this work we chiefly deal with two broad classes of problems in computational materials science, determining the doping mechanism in a semiconductor and developing an extreme condition equation of state. While solving certain aspects of these questions is well-trodden ground, both require extending the reach of existing methods to fully answer them. Here we choose to build upon the framework of density functional theory (DFT) which provides an efficient means to investigate a system from a quantum mechanics description.

Zinc Phosphide (Zn₃P₂) could be the basis for cheap and highly efficient solar cells. Its use in this regard is limited by the difficulty in n-type doping the material. In an effort to understand the mechanism behind this, the energetics and electronic structure of intrinsic point defects in zinc phosphide are studied using generalized Kohn-Sham theory and utilizing the Heyd, Scuseria, and Ernzerhof (HSE) hybrid functional for exchange and correlation. Novel 'perturbation extrapolation' is utilized to extend the use of the computationally expensive HSE functional to this large-scale defect system. According to calculations, the formation energy of charged phosphorus interstitial defects are very low in n-type Zn₃P₂ and act as 'electron sinks', nullifying the desired doping and lowering the fermi-level back towards the p-type regime. Going forward, this insight provides clues to fabricating useful zinc phosphide based devices. In addition, the methodology developed for this work can be applied to further doping studies in other systems.

Accurate determination of high pressure and temperature equations of state is fundamental in a variety of fields. However, it is often very difficult to cover a wide range of temperatures and pressures in an laboratory setting. Here we develop methods to determine a multi-phase equation of state for Ta through computation. The typical means of investigating thermodynamic properties is via ’classical’ molecular dynamics where the atomic motion is calculated from Newtonian mechanics with the electronic effects abstracted away into an interatomic potential function. For our purposes, a ’first principles’ approach such as DFT is useful as a classical potential is typically valid for only a portion of the phase diagram (i.e. whatever part it has been fit to). Furthermore, for extremes of temperature and pressure quantum effects become critical to accurately capture an equation of state and are very hard to capture in even complex model potentials. This requires extending the inherently zero temperature DFT to predict the finite temperature response of the system. Statistical modelling and thermodynamic integration is used to extend our results over all phases, as well as phase-coexistence regions which are at the limits of typical DFT validity. We deliver the most comprehensive and accurate equation of state that has been done for Ta. This work also lends insights that can be applied to further equation of state work in many other materials.

A radio frequency field guide using field induced adiabatic potential

We study the behaviour of atoms in a field with both static magnetic field and radio frequency (rf) magnetic field. We calculate the adiabatic potential of atoms numerically beyond the usually rotating wave approximation, and it is pointed that there is a great difference between using these two methods. We find the preconditions when RWA is valid. In the extreme of static field almost parallel to rf field, we reach an analytic formula. Finally, we apply this method to Rb-87 and propose a guide based on an rf field on atom chip.

Methods for melting temperature calculation

Melting temperature calculation has important applications in the theoretical study of phase diagrams and computational materials screenings. In this thesis, we present two new methods, i.e., the improved Widom's particle insertion method and the small-cell coexistence method, which we developed in order to capture melting temperatures both accurately and quickly.

We propose a scheme that drastically improves the efficiency of Widom's particle insertion method by efficiently sampling cavities while calculating the integrals providing the chemical potentials of a physical system. This idea enables us to calculate chemical potentials of liquids directly from first-principles without the help of any reference system, which is necessary in the commonly used thermodynamic integration method. As an example, we apply our scheme, combined with the density functional formalism, to the calculation of the chemical potential of liquid copper. The calculated chemical potential is further used to locate the melting temperature. The calculated results closely agree with experiments.

We propose the small-cell coexistence method based on the statistical analysis of small-size coexistence MD simulations. It eliminates the risk of a metastable superheated solid in the fast-heating method, while also significantly reducing the computer cost relative to the traditional large-scale coexistence method. Using empirical potentials, we validate the method and systematically study the finite-size effect on the calculated melting points. The method converges to the exact result in the limit of a large system size. An accuracy within 100 K in melting temperature is usually achieved when the simulation contains more than 100 atoms. DFT examples of Tantalum, high-pressure Sodium, and ionic material NaCl are shown to demonstrate the accuracy and flexibility of the method in its practical applications. The method serves as a promising approach for large-scale automated material screening in which the melting temperature is a design criterion.

We present in detail two examples of refractory materials. First, we demonstrate how key material properties that provide guidance in the design of refractory materials can be accurately determined via ab initio thermodynamic calculations in conjunction with experimental techniques based on synchrotron X-ray diffraction and thermal analysis under laser-heated aerodynamic levitation. The properties considered include melting point, heat of fusion, heat capacity, thermal expansion coefficients, thermal stability, and sublattice disordering, as illustrated in a motivating example of lanthanum zirconate (La₂Zr₂O₇). The close agreement with experiment in the known but structurally complex compound La₂Zr₂O₇ provides good indication that the computation methods described can be used within a computational screening framework to identify novel refractory materials. Second, we report an extensive investigation into the melting temperatures of the Hf-C and Hf-Ta-C systems using ab initio calculations. With melting points above 4000 K, hafnium carbide (HfC) and tantalum carbide (TaC) are among the most refractory binary compounds known to date. Their mixture, with a general formula Ta_xHf_1-xC_y, is known to have a melting point of 4215 K at the composition Ta₄HfC₅, which has long been considered as the highest melting temperature for any solid. Very few measurements of melting point in tantalum and hafnium carbides have been documented, because of the obvious experimental difficulties at extreme temperatures. The investigation lets us identify three major chemical factors that contribute to the high melting temperatures. Based on these three factors, we propose and explore a new class of materials, which, according to our ab initio calculations, may possess even higher melting temperatures than Ta-Hf-C. This example also demonstrates the feasibility of materials screening and discovery via ab initio calculations for the optimization of "higher-level" properties whose determination requires extensive sampling of atomic configuration space.

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.

Logarithmic Potential Theory on Riemann Surfaces

We develop a logarithmic potential theory on Riemann surfaces which generalizes logarithmic potential theory on the complex plane. We show the existence of an equilibrium measure and examine its structure. This leads to a formula for the structure of the equilibrium measure which is new even in the plane. We then use our results to study quadrature domains, Laplacian growth, and Coulomb gas ensembles on Riemann surfaces. We prove that the complement of the support of the equilibrium measure satisfies a quadrature identity. Furthermore, our setup allows us to naturally realize weak solutions of Laplacian growth (for a general time-dependent source) as an evolution of the support of equilibrium measures. When applied to the Riemann sphere this approach unifies the known methods for generating interior and exterior Laplacian growth. We later narrow our focus to a special class of quadrature domains which we call Algebraic Quadrature Domains. We show that many of the properties of quadrature domains generalize to this setting. In particular, the boundary of an Algebraic Quadrature Domain is the inverse image of a planar algebraic curve under a meromorphic function. This makes the study of the topology of Algebraic Quadrature Domains an interesting problem. We briefly investigate this problem and then narrow our focus to the study of the topology of classical quadrature domains. We extend the results of Lee and Makarov and prove (for n ≥ 3) c ≤ 5n-5, where c and n denote the connectivity and degree of a (classical) quadrature domain. At the same time we obtain a new upper bound on the number of isolated points of the algebraic curve corresponding to the boundary and thus a new upper bound on the number of special points. In the final chapter we study Coulomb gas ensembles on Riemann surfaces.

Description of sampling stations, methods of benthic sampling and biological water quality assessment; with some consideration of the influence of sample variation on the assessment values obtained

The first bilateral study of methods of biological sampling and biological methods of water quality assessment took place during June 1977 on selected sampling sites in the catchment of the River Trent (UK). The study was arranged in accordance with the protocol established by the joint working group responsible for the Anglo-Soviet Environmental Agreement. The main purpose of the bilateral study in Nottingham was for some of the methods of sampling and biological assessment used by UK biologists to be demonstrated to their Soviet counterparts and for the Soviet biologists to have the opportunity to test these methods at first hand in order to judge the potential of any of these methods for use within the Soviet Union. This paper is concerned with the nine river stations in the Trent catchment.

An investigation into the potential losses of fish on the filter plates at the Hodder Water Treatment Works Stocks Reservoir

Stocks Reservoir is situated amidst the Forest of Bowland in the upper reaches of the old river valley of the Hodder. The reservoir was built in 1927 for the Fylde Water Board who primarily supplied water to Blackpool. The objective of this study is to assess the degree and likelihood of fish ingress onto the fish plates at the present and proposed stocking densities. An additional aim is to evaluate the operational implications, and if necessary suggest methods of alleviating the problem. Three spheres of study have been undertaken to achieve these objectives, these being: 1. To selectively stock the reservoir and monitor the angling club catches in order to assess the total population, relating it to fish plate losses and proposed stocking densities. 2. To monitor the fish taken from the fish plates and assess the reasons for their ingress. 3. To study the draw off tower and fish plates, and suggest ways of ameliorating or halting the loss of fish and consequent operational problems.

Assessing trends in the density of Atlantic croaker (Micropogonias undulatus): a comparison of passive acoustic and trawl methods

Using data collected simultaneously from a trawl and a hydrophone, we found that temporal and spatial trends in densities of juvenile Atlantic croaker (Micropogonias undulatus) in the Neuse River estuary in North Carolina can be identified by monitoring their sound production. Multivariate analysis of covariance (MA NCOVA) revealed that catch per unit of effort (CPUE) of Atlantic croaker had a significant relationship with the dependent variables of sound level and peak frequency of Atlantic croaker calls. Tests of between-subject correspondence failed to detect relationships between CPUE and either of the call parameters, but statistical power was low. Williamson’s index of spatial overlap indicated that call detection rate (expressed by a 0–3 calling index) was correlated in time and space with Atlantic croaker CPUE. The correspondence between acoustic parameters and trawl catch rates varied by month and by habitat. In general, the calling index had a higher degree of overlap with this species’ density than did the received sound level of their calls. Classification and regression tree analysis identified calling index as the strongest correlate of CPUE. Passive acoustics has the potential to be an inexpensive means of identifying spatial and temporal trends in abundance for soniferous fish species.

The potential use of time-area closures to reduce catches of bigeye tuna (Thunnus obesus) in the purse-seine fishery of the eastern Pacific Ocean

Skipjack (Katsuwonus pelamis), yellowfin (Thunnus albacares), and bigeye (Thunnus obesus) tunas are caught by purse-seine vessels in the eastern Pacific Ocean (EPO). Although there is no evidence to indicate that current levels of fishing-induced mortality will affect the sustainability of skipjack or yellowfin tunas, fishing mortality on juvenile (younger than 5 years of age) bigeye tuna has increased, and overall fishing mortality is greater than that necessary to produce the maximum sustainable yield of this species. We investigated whether time-area closures have the potential to reduce purse-seine bigeye catches without significantly reducing skipjack catches. Using catch and effort data for 1995–2002, we identified regions where the ratio of bigeye to skipjack tuna catches was high and applied simple closed-area models to investigate the possible benefits of time-area closures. We estimated that the most optimistic and operationally feasible 3-month closures, covering the equatorial region of the EPO during the third quarter of the year, could reduce bigeye catches by 11.5%, while reducing skipjack tuna catches by 4.3%. Because this level of bigeye tuna catch reduction is insufficient to address sustainability concerns, and larger and longer closures would reduce catches of this species signficantly, we recommend that future research be directed toward gear technology solutions because these have been successful in many other fisheries. In particular, because over 50% of purse-seine catches of bigeye tuna are taken in sets in which bigeye tuna are the dominant species, methods to allow the determination of the species composition of aggregations around floating objects may be important.

Potential of genetics for aquaculture development in Africa

Aquaculture in Africa is fairly insignificant by world standards and accounts for a mere 0.4 per cent of global aquaculture production. The application of genetics can play an important role in efforts to increase aquaculture production in Africa through methods such as selective breeding, hybridization, chromosome manipulation and use of YY “supermales”. Other issues that need to be addressed are limited genetic research facilities, funding, human capacity and suitable species for aquaculture.

Improving methods and indicators for evaluating coastal water eutrophication: a pilot study in the Gulf of Maine

Study Goals and Objectives: 1) Improve existing nutrient-related eutrophication assessment methods, updating (from early 1990s to early 2000s) the eutrophication assessment for systems included in the study with the improved method. 2) Develop a human-use/socioeconomic indicator to complement the assessment indicator. The human-use indicator was developed to evaluate costs of nutrient-related degradation in coastal waters and to put the issue into a broader context relevant to the interested public and legislators as well as to scientists. 3) Project objectives included collecting existing water quality data, developing an accessible database appropriate for application to a national study, and applying the assessment methods to 14 coastal systems – nine systems north of Cape Cod and five systems south. The geographical distribution of systems was used to examine potential regional differences in condition. 4) The intent is to use the lessons learned in this pilot study on a national scale to guide completion of an update of the 1999 National Estuarine Eutrophication Assessment.

Evaluation of the economic costs and benefits of methods for reducing nutrient loads to the Gulf of Mexico: Topic 6 Report for the Integrated Assessment on Hypoxia in the Gulf of Mexico.

In this report we analyze the Topic 5 report’s recommendations for reducing nitrogen losses to the Gulf of Mexico (Mitsch et al. 1999). We indicate the relative costs and cost-effectiveness of different control measures, and potential benefits within the Mississippi River Basin. For major nonpoint sources, such as agriculture, we examine both national and basin costs and benefits. Based on the Topic 2 economic analysis (Diaz and Solow 1999), the direct measurable dollar benefits to Gulf fisheries of reducing nitrogen loads from the Mississippi River Basin are very limited at best. Although restoring the ecological communities in the Gulf may be significant over the long term, we do not currently have information available to estimate the benefits of such measures to restore the Gulf’s long-term health. For these reasons, we assume that measures to reduce nitrogen losses to the Gulf will ultimately prove beneficial, and we concentrate on analyzing the cost-effectiveness of alternative reduction strategies. We recognize that important public decisions are seldom made on the basis of strict benefit–cost analysis, especially when complete benefits cannot be estimated. We look at different approaches and different levels of these approaches to identify those that are cost-effective and those that have limited undesirable secondary effects, such as reduced exports, which may result in lost market share. We concentrate on the measures highlighted in the Topic 5 report, and also are guided by the source identification information in the Topic 3 report (Goolsby et al. 1999). Nonpoint sources that are responsible for the bulk of the nitrogen receive most of our attention. We consider restrictions on nitrogen fertilizer levels, and restoration of wetlands and riparian buffers for denitrification. We also examine giving more emphasis to nitrogen control in regions contributing a greater share of the nitrogen load.

Design-phase-specific selection of user research methods

For increasing the usability of a medical device the usability engineering standards IEC 60601-1-6 and IEC 62366 suggest incorporating user information in the design and development process. However, practice shows that integrating user information and the related investigation of users, called user research, is difficult in the field of medical devices. In particular, identifying the most appropriate user research methods is a difficult process. This difficulty results from the complexity of the medical device industry, especially with respect to regulations and standards, the characteristics of this market and the broad range of potential user research methods available from various research disciplines. Against this background, this study aimed at guiding designers and engineers in selecting effective user research methods according to their stage in the design process. Two approaches are described which reduce the complexity of method selection by summarizing the high number of methods into homogenous method classes. These approaches are closely connected to the medical device industry characteristic design phases and therefore provide the possibility of selecting design-phase- specific user research methods. In the first approach potential user research methods are classified after their characteristics in the design process. The second approach suggests a method summarization according to their similarity in the data collection techniques and provides an additional linkage to design phase characteristics. Both approaches have been tested in practice and the results show that both approaches facilitate user research method selection. © 2009 Springer-Verlag.