How to Upscale The Kinetics of Complex Microsystems

The rate constants of chemical reactions are typically inferred from slopes and intersection points of observed concentration curves. In small systems that operate far below the thermodynamic limit, these concentration profiles become stochastic and such an inference is less straightforward. By using elements of queuing theory, we introduce a procedure for inferring (time dependent) kinetic parameters from microscopic observations that are given by molecular simulations of many simultaneously reacting species. We demonstrate that with this procedure it is possible to assimilate the results of molecular simulations in such a way that the latter become descriptive on the macroscopic scale. As an example, we upscale the kinetics of a molecular dynamics system that forms a complex molecular network. Incidentally, we report that the kinetic parameters of this system feature a peculiar time and temperature dependences, whereas the probability of a network strand to close a cycle follows a universal distribution

Synthesis of Tetraethyl ((2-Amino-1,4-Phenylene)Bis(Methylene)) Bis(Phosphonate): An Intermediate in the Synthesis of Amino-Substituted Conjugated Materials

Discussed here are the syntheses of the phosphonate precursors for the Wittig-Horner synthesis of poly-phenylene vinylene (PPV) and distyrylbenzene (DSB) derivatives and their respective distyrylbenzene analogs containing amino moieties. The synthesis of the different compounds was achieved through bromination, Michaelis-Arbuzov reaction, reduction of the nitro group with a commercial cobalt sulfide catalyst and sodium borohydride. Preliminary evidence for the synthesis of amino substituted distyrylbenzene and of nitro/alkoxy substituted poly(p-phenylene vinylene) was obtained. Characterization of the products was performed by 1H-NMR. Preliminary results of the synthesis of a novel amino-substituted distyrylbenzene (DSB) are presented. The luminescence of the new DSB was quenched by addition of acid. The luminescence was restored by addition of a base. This was indirect proof that the amino-substituted DSB was synthesized successfully

Mathematical modeling of Zika disease in pregnant women and newborns with microcephaly in Brazil

We propose a new mathematical model for the spread of Zika virus. Special attention is paid to the transmission of microcephaly. Numerical simulations show the accuracy of the model with respect to the Zika outbreak occurred in Brazil.Comment: This is a preprint of a paper whose final and definite form is with 'Mathematical Methods in the Applied Sciences', ISSN 0170-4214. Submitted Aug 10, 2017; Revised Nov 13, 2017; accepted for publication Nov 14, 201

Ebola Model and Optimal Control with Vaccination Constraints

The Ebola virus disease is a severe viral haemorrhagic fever syndrome caused by Ebola virus. This disease is transmitted by direct contact with the body fluids of an infected person and objects contaminated with virus or infected animals, with a death rate close to 90% in humans. Recently, some mathematical models have been presented to analyse the spread of the 2014 Ebola outbreak in West Africa. In this paper, we introduce vaccination of the susceptible population with the aim of controlling the spread of the disease and analyse two optimal control problems related with the transmission of Ebola disease with vaccination. Firstly, we consider the case where the total number of available vaccines in a fixed period of time is limited. Secondly, we analyse the situation where there is a limited supply of vaccines at each instant of time for a fixed interval of time. The optimal control problems have been solved analytically. Finally, we have performed a number of numerical simulations in order to compare the models with vaccination and the model without vaccination, which has recently been shown to fit the real data. Three vaccination scenarios have been considered for our numerical simulations, namely: unlimited supply of vaccines; limited total number of vaccines; and limited supply of vaccines at each instant of time.Comment: This is a preprint of a paper whose final and definite form is with 'Journal of Industrial and Management Optimization' (JIMO), ISSN 1547-5816 (print), ISSN 1553-166X (online). Submitted February 2016; revised November 2016; accepted for publication March 201

Rhetorical appeals and legitimacy perceptions: How to induce information security policy compliance

This paper intends to extend Protection Motivation Theory (one of the leading theories in Information Security research) based on innovation diffusion and institutional legitimacy theories. We postulate that legitimacy, in which fear is only a partial representation, is a more comprehensive antecedent to intention to comply with security policies. We argue the use of ethos, pathos, and logos appeals to complement the fear rhetoric traditionally present in information security research to elicit legitimacy judgments and indirectly intention to comply. We propose an experiment in which by manipulating the rhetorical elements of the communication, we can study its impact on legitimacy and ultimately intention to abide by the security policy

Behavioral theory for session-oriented calculi

This chapter presents the behavioral theory of some of the Sensoria core calculi. We consider SSCC, μ se and CC as representatives of the session-based approach and COWS as representative of the correlation-based one. For SSCC, μ se and CC the main point is the structure that the session/conversation mechanism creates in programs. We show how the differences between binary sessions, multiparty sessions and dynamic conversations are captured by different behavioral laws. We also exploit those laws for proving the correctness of program transformations. For COWS the main point is that communication is prioritized (the best matching input captures the output), and this has a strong influence on the behavioral theory of COWS. In particular, we show that communication in COWS is neither purely synchronous nor purely asynchronous

Estudio biometrico de las arterias labiales superiores e inferiores en cadaveres humanos

90 p.La cara esta ricamente irrigada por diversas ramas de la arteria facial. Entre los procesos más habituales y de interés clínico se encuentran las cirugías de labio y mejillas. Estas estructuras son irrigadas por las ramas labiales superiores e inferiores. Al realizar una breve revisión bibliografía encontramos discrepancias respecto al origen y numero de estas arterias. El objetivo del estudio es analizar los aspectos biométricos de la arteria facial y las arterias labiales superiores e inferiores en relación a los tejidos blandos y discutir las variaciones encontradas con el fin de proporcionar información critica para el tratamiento rehabilitador y quirúrgico maxilofacial. Para ello se disecaron 18 hemicabezas humanas embalsamadas. Se observó el trayecto de la arteria facial y la presencia de las arterias labiales superiores e inferiores. Se establecieron puntos anatómicos fijos para medir el patrón de distribución de la arteria facial, el origen y trayecto de las arterias labiales superiores e inferiores. De las 18 muestras analizadas, el 100% de las arterias labiales presentaron un origen independiente de la arteria facial. Las distancias obtenidas a partir de los puntos establecidos muestran cifras variables en el trayecto de la arteria facial y de las arterias labiales superiores e inferiores. Los valores obtenidos concluyen una gran diversificación en el recorrido de la arteria facial en la especie humana. Además, las arterias labiales superiores e inferiores nacen de manera independiente de la arteria facial, aportando evidencia bibliográfica a lo comúnmente descrito en los textos de la Anatomía clásica

Molecular modeling of free radical polymerization of diacrylates

Photocurable systems have become very popular in the last years, however, little is known on the molecular structure of the formed polymer networks and its influence in the ultimate properties of the materials. During photopolymerization the liquid monomer polymerizes in a few seconds via strongly branched polymers to a solid polymer network. Description of the kinetics is a challenging task as the rates of the reaction decrease by orders of magnitude due to increasing diffusion limitation. Still mathematical modeling is required to predict the network topology and the associated properties. In order to obtain better understanding of this extremely complex reaction process and to describe the evolution and the final characteristics of the polymer network, we use molecular simulations to generate several polymer networks at an atomic level for different diacrylate monomers (1,6-hexanediol diacrylate, 1,4-butanediol diacrylate, 1,10-decanediol diacrylate and 1,6-hexanediol dimethacrylate). Furthermore, we use graph theory tools to analyze the topological properties of the networks and their influence in the thermo-physical properties of the polymer network. The simulations are successfully compared with both, experimental and mathematical modeling results. The results highlight the influence of the monomer flexibility and functionality in the network topologies and properties. Please click Additional Files below to see the full abstract

Oncoaudit: development and evaluation of an application for nurse auditors

Objective:To develop a web and mobile device application to search for chemotherapy drugs to support nursing audits of hospital bills and to evaluate user satisfaction and tool usability.Methods:Research of technological production for development of an application for web and mobile technology. The product was evaluated by nurse auditors using the System Usability Scale questionnaire. It was also evalutated by health informactics professionals using Nielsen's heuristics.Results: The application is available at http://telemedicina6.unifesp.br/projeto/oncoaudit. The mobile version can be is accessed at http://play.google.com/intl/pt-BR/about/index.html. Nurse evalaution indicated that the web and mobile versions addressed user needs. In the usability evaluation, 14 problems were identified in the mobile version and eight in the web system. Implementation of improvements according to the evaluation findings were made in both versions.Conclusion: The methods for development and evaluation were adequate to achieve the proposed objective.Objetivo: Desenvolver aplicativo de consulta de medicamentos quimioterápicos para sistema web e dispositivo móvel para auxiliar na auditoria em enfermagem de contas hospitalares e avaliar quanto a satisfação do usuário e usabilidade.Métodos: Pesquisa de produção tecnológica contendo desenvolvimento de aplicativo web e para tecnologia móvel. O produto foi avaliado quanto à satisfação por enfermeiros auditores utilizando o questionário System Usability Scale (SUS) e quanto à usabilidade pelas heurísticas de Nielsen, por profissionais de informática em saúde.Resultados: O aplicativo esta disponível no http://telemedicina6.unifesp.br/projeto/oncoaudit. O aplicativo móvel pode ser acessado em http://play.google.com/intl/pt-BR/about/index.html. A avaliação pelos enfermeiros indicou que o aplicativo web e móvel estão de acordo com as necessidades dos usuários. Na avaliação de usabilidade foram identificados 14 problemas no aplicativo móvel e oito no sistema web, gerando modificações am ambos.Conclusão: Os métodos escolhidos para desenvolvimento e avaliação mostraram-se satisfatórios para atingir os objetivos propostos.Universidade Federal de São Paulo (UNIFESP) Escola Paulista de EnfermagemUniversidade Federal de São Paulo (UNIFESP)UNIFESP, Escola Paulista de Enfermagem (EPE)SciEL