Exploring potential energy surfaces in ground- and excited states

Chemical reactivity of atoms, molecules and ions is governed by their underlying potential energy surface. Calculating the whole potential energy surface within reasonable bounds, is impossible for all but the smallest molecules. Usually, only parts of the full potential energy surface can be studied, namely stationary points and the minimum energy paths connecting them. By comparing energies of stationary points and their separating barriers, conclusions regarding possible reactions mechanism, or their infeasibility, can be drawn. Taking excited states into account leads to further complications, as now multiple potential energy surfaces have to be considered and root flips between different excited states may occur, requiring effective state-tracking. Part II of this thesis describes the required methods to locate stationary points and minimum energy paths on potential energy surfaces, by using surface-walking, chain-of-states optimization and intrinsic reaction coordinate integration. Several approaches to state-tracking are presented in chapter 4. Results of this thesis are presented in Part III, containing two contributions to the field of photochemistry: chapter 12 provides a possible excited-state reaction mechanism for a biaryl cross-coupling reaction and offers a plausible explanation for its high regioselectivity. The second contribution is the development pysisyphus (chapter 13), an external optimizer implemented in python, aware of excited states and thus the core of this thesis. By implementing the state-tracking algorithms outlined in chapter 4 it allows effective and efficient optimizations of stationary points in ground- and excited-states. The performance of pysisyphus is verified for several established benchmark sets. Results for several excited-state optimizations are presented in section 13.3, where pysisyphus shows good performance for the optimization of sizeable transition-metal complexes

Towards a circular economy: fabrication and characterization of biodegradable plates from sugarcane waste

Bagasse pulp is a promising material to produce biodegradable plates. Bagasse is the fibrous residue that remains after sugarcane stalks are crushed to extract their juice. It is a renewable resource and is widely available in many countries, making it an attractive alternative to traditional plastic plates. Recent research has shown that biodegradable plates made from Bagasse pulp have several advantages over traditional plastic plates. For example, they are more environmentally friendly because they are made from renewable resources and can be composted after use. Additionally, they are safer for human health because they do not contain harmful chemicals that can leach into food. The production process for Bagasse pulp plates is also relatively simple and cost-effective. Bagasse is first collected and then processed to remove impurities and extract the pulp. The pulp is then molded into the desired shape and dried to form a sturdy plate. Overall, biodegradable plates made from Bagasse pulp are a promising alternative to traditional plastic plates. They are environmentally friendly, safe for human health, and cost-effective to produce. As such, they have the potential to play an important role in reducing plastic waste and promoting sustainable practices. Over the years, the world was not paying strict attention to the impact of rapid growth in plastic use. As a result, uncontrollable volumes of plastic garbage have been released into the environment. Half of all plastic garbage generated worldwide is made up of packaging materials. The purpose of this article is to offer an alternative by creating bioplastic goods that can be produced in various shapes and sizes across various sectors, including food packaging, single-use tableware, and crafts. Products made from bagasse help address the issue of plastic pollution. To find the optimum option for creating bagasse-based biodegradable dinnerware in Egypt and throughout the world, researchers tested various scenarios. The findings show that bagasse pulp may replace plastics in biodegradable packaging. As a result of this value-added utilization of natural fibers, less waste and less of it ends up in landfills. The practical significance of this study is to help advance low-carbon economic solutions and to produce secure bioplastic materials that can replace Styrofoam in tableware and food packaging production

Making sense of mixtures : chromatographic separations of plant, insect and microbial biomolecules.

Thesis (Ph.D.)-University of Natal, Pietermaritzburg, 1996.No abstract available

Book of abstracts of the 10th International Chemical and Biological Engineering Conference: CHEMPOR 2008

This book contains the extended abstracts presented at the 10th International Chemical and Biological Engineering Conference - CHEMPOR 2008, held in Braga, Portugal, over 3 days, from the 4th to the 6th of September, 2008. Previous editions took place in Lisboa (1975, 1889, 1998), Braga (1978), Póvoa de Varzim (1981), Coimbra (1985, 2005), Porto (1993), and Aveiro (2001). The conference was jointly organized by the University of Minho, “Ordem dos Engenheiros”, and the IBB - Institute for Biotechnology and Bioengineering with the usual support of the “Sociedade Portuguesa de Química” and, by the first time, of the “Sociedade Portuguesa de Biotecnologia”. Thirty years elapsed since CHEMPOR was held at the University of Minho, organized by T.R. Bott, D. Allen, A. Bridgwater, J.J.B. Romero, L.J.S. Soares and J.D.R.S. Pinheiro. We are fortunate to have Profs. Bott, Soares and Pinheiro in the Honor Committee of this 10th edition, under the high Patronage of his Excellency the President of the Portuguese Republic, Prof. Aníbal Cavaco Silva. The opening ceremony will confer Prof. Bott with a “Long Term Achievement” award acknowledging the important contribution Prof. Bott brought along more than 30 years to the development of the Chemical Engineering science, to the launch of CHEMPOR series and specially to the University of Minho. Prof. Bott’s inaugural lecture will address the importance of effective energy management in processing operations, particularly in the effectiveness of heat recovery and the associated reduction in greenhouse gas emission from combustion processes. The CHEMPOR series traditionally brings together both young and established researchers and end users to discuss recent developments in different areas of Chemical Engineering. The scope of this edition is broadening out by including the Biological Engineering research. One of the major core areas of the conference program is life quality, due to the importance that Chemical and Biological Engineering plays in this area. “Integration of Life Sciences & Engineering” and “Sustainable Process-Product Development through Green Chemistry” are two of the leading themes with papers addressing such important issues. This is complemented with additional leading themes including “Advancing the Chemical and Biological Engineering Fundamentals”, “Multi-Scale and/or Multi-Disciplinary Approach to Process-Product Innovation”, “Systematic Methods and Tools for Managing the Complexity”, and “Educating Chemical and Biological Engineers for Coming Challenges” which define the extended abstracts arrangements along this book. A total of 516 extended abstracts are included in the book, consisting of 7 invited lecturers, 15 keynote, 105 short oral presentations given in 5 parallel sessions, along with 6 slots for viewing 389 poster presentations. Full papers are jointly included in the companion Proceedings in CD-ROM. All papers have been reviewed and we are grateful to the members of scientific and organizing committees for their evaluations. It was an intensive task since 610 submitted abstracts from 45 countries were received. It has been an honor for us to contribute to setting up CHEMPOR 2008 during almost two years. We wish to thank the authors who have contributed to yield a high scientific standard to the program. We are thankful to the sponsors who have contributed decisively to this event. We also extend our gratefulness to all those who, through their dedicated efforts, have assisted us in this task. On behalf of the Scientific and Organizing Committees we wish you that together with an interesting reading, the scientific program and the social moments organized will be memorable for all.Fundação para a Ciência e a Tecnologia (FCT

2009 Annual Progress Report: DOE Hydrogen Program

This report summarizes the hydrogen and fuel cell R&D activities and accomplishments of the DOE Hydrogen Program for FY2009. It covers the program areas of hydrogen production and delivery; fuel cells; manufacturing; technology validation; safety, codes and standards; education; and systems analysis