Anharmonic transitions in nearly dry L-cysteine I

Two special dynamical transitions of universal character have been recently observed in macromolecules at $T_{D}\sim 180 - 220$ K and $T^{*}\sim 100$ K. Despite their relevance, a complete understanding of the nature of these transitions and their consequences for the bio-activity of the macromolecule is still lacking. Our results and analysis concerning the temperature dependence of structural, vibrational and thermodynamical properties of the orthorhombic polymorph of the amino acid L-cysteine (at a hydration level of 3.5%) indicated that the two referred temperatures define the triggering of very simple and specific events that govern all the biochemical interactions of the biomolecule: activation of rigid rotors ($T<T^{*}$), phonon-phonon interactions with phonons of water dimer ($T^{*}<T<T_{D}$), and water rotational barriers surpassing ($T>T_{D}$).Comment: 4 pages, 4 figures, submitted to Physical Review Letter

A prática docente na formação do pós-graduando em química

The present work describes how a group of chemistry graduate students have improved their teaching skills by teaching extension courses. It is suggested that future teachers have much to be gained by sharing the insights they have whilst teaching with their peers and students. This work explores the implications in teaching and learning and the relationship between teachers and students. This relationship requires mutual respect of ideas as well as continuous critical evaluation in both directions

Formulation and Search of Assembly Sequence Design Spaces for Efficient Use of Assembly Plant Resources for New Products

Efficient procedures for generation of feasible assembly sequences and effective utilization of available assembly plant resources can greatly reduce the development time and cost of platforms for new product family members. This article presents a method to generate feasible assembly sequences and an approach to select an assembly process that reduces the existing plant modification cost. Assembly sequence design space is combinatorial in nature. Mathematical models to solve the effects of constraints on these spaces and algorithms to efficiently enumerate feasible spaces are explored in this research. Algorithms to search the feasible space to identify assembly process that can reduce the modification cost of the existing assembly plant can help increase utilization of existing resources. A software application that implements the method and algorithms has been developed. The algorithms use the concept of recursive partitioning of set of components to generate assembly sequence space. The assembly processes are then evaluated to determine the process that maximizes resource utilization for new platforms. The application of the proposed approach is demonstrated using automotive underbody front structure family.Yeshttps://us.sagepub.com/en-us/nam/manuscript-submission-guideline

Tecido urbano e mercado imobiliário em São Paulo: metodologia de estudo com base na Décima Urbana de 1809

Este artigo apresenta uma metodologia inédita de espacialização da Décima Urbana, primeiro imposto predial estabelecido para as cidades brasileiras. Focaliza o caso de São Paulo, em 1809. Os dados recolhidos na documentação textual foram processados em banco de dados e cartografados na primeira planta cadastral da cidade, elaborada pelo engenheiro Carlos Bresser, entre 1844-1847, e confrontados com a documentação iconográfica dos viajantes e de Militão Augusto de Azevedo, de modo a precisar as informações obtidas. A Décima Urbana de 1809 contém informações sobre a localização dos imóveis, seus proprietários, inquilinos, tipologias (casas térreas, sobrados, lojas), finalidades (uso próprio, aluguel), usos (residencial, comercial, misto) e valor, que hoje nos permitem reconstituir hipoteticamente o velho tecido urbano da cidade de São Paulo e aspectos da dinâmica do seu mercado imobiliário em fins do período colonial.This article presents a new spatialisation methodology for the Décima Urbana, the first property tax established in Brazilian cities. The case of São Paulo in 1809 is studied. The data gathered from textual documentation was processed in a database and cartographed on the first official city plan, elaborated by engineer Carlos Bresser between 1844-1847, and then confronted with the iconographic documentation produced by visiting travellers and by photographer Militão Augusto de Azevedo, so as to cross-reference the information obtained. The Décima Urbana of 1809 contains data about the siting of buildings, their proprietors, tenants, typology (single and two-storey houses, shops), finalities (own use, rent), uses (residential, commercial, mixed) and value. This allows for the present day hypothetical reconstruction of old São Paulo's urban mesh and of aspects of the real estate market dynamics at the end of the colonial period

Cationic dye dimers: a theoretical study

In this work we present a quantum-mech- anical study on the structure and electronic spectra of three cationic dyes monomers and dimers: acridine orange (AO), proflavine (PF) and methylene blue (MB). The geometries were obtained from crystallographic data, the electronic properties were calculated with DFT (B3LYP functional) and the theoretical spectra were obtained with ZINDO. The solvation methodology adopted was the Integral Equation Formalism (IEF) version of the Polarizable Continuum Model (PCM). This study shows that the differences, even small, bet- ween optimized and crystal geometries are responsible for important spectral characteristics. Also, it indicates possible structures for interacting dimers