A powerful computational crystallography method to study ice polymorphism

Classical Molecular Dynamics (MD) simulations are employed as a tool to investigate structural properties of ice crystals under several temperature and pressure conditions. All ice crystal phases are analyzed by means of a computational protocol based on a clustering approach following standard MD simulations. The MD simulations are performed by using a recently published classical interaction potential for oxygen and hydrogen in bulk water, derived from neutron scattering data, able to successfully describe complex phenomena such as proton hopping and bond formation/breaking. The present study demonstrates the ability of the interaction potential model to well describe most ice structures found in the phase diagram of water and to estimate the relative stability of sixteen known phases through a cluster analysis of simulated powder diagrams of polymorphs obtained from MD simulations. The proposed computational protocol is suited for automated crystal structure identification.Comment: RevTex 4.1, 7 figures - to be published in the Journal of Chemical Physic

A análise de conceitos em uma terminologia: um estudo de caso de termos em russo e inglês no campo dos cristais fotônicos

Since the 20th century, cognitive linguistics has been extremely influential. Scientists became interested not only in what is represented in the language but also in how speech occurs. The language ceased to be understood as something isolated and began to act as the primary means of expressing a person's thoughts. Through observing language forms, the process of cognition is indirectly studied. A human cognizes reality through senses, logical understanding and practical verification. With regard to scientific knowledge, it also includes modeling, synthesis and prediction. Language, in this case, acts not only as an intermediary between thought and its verbalization. It becomes a unique and self-acting tool. This article is devoted to the concept analysis of the photonic crystal terminology. For terms selection, the method of continuous sampling was applied. The work shows how to find the most constitutive terms for terminology and which concepts are objectified foremost. Particular attention is paid to the process of correlating main concepts with thematic groups. The correlation is necessary to determine the boundaries of the terminology and its place in modern science. The difference between Russian and English nature of term-creation is investigated. The relevance of the research is to show how mental knowledge is represented through terms.Desde el siglo XX, la lingüística cognitiva ha tenido una gran influencia. Los científicos se interesaron no solo en lo que está representado en el lenguaje, sino también en cómo ocurre el habla. El lenguaje dejó de entenderse como algo aislado y comenzó a actuar como el medio principal para expresar los pensamientos de una persona. Mediante la observación de las formas del lenguaje, se estudia indirectamente el proceso de cognición. Un ser humano conoce la realidad a través de los sentidos, la comprensión lógica y la verificación práctica. En cuanto al conocimiento científico, también incluye modelado, síntesis y predicción. El lenguaje, en este caso, actúa no solo como intermediario entre el pensamiento y su verbalización. Se convierte en una herramienta única y autoactiva. Este artículo está dedicado al análisis de conceptos de la terminología del cristal fotónico. Para la selección de términos se aplicó el método de muestreo continuo. El trabajo muestra cómo encontrar los términos más constitutivos de la terminología y qué conceptos se objetivan principalmente. Se presta especial atención al proceso de correlación de conceptos principales con grupos temáticos. La correlación es necesaria para determinar los límites de la terminología y su lugar en la ciencia moderna. Se investiga la diferencia entre la naturaleza rusa e inglesa de la creación de términos. La relevancia de la investigación es mostrar cómo se representa el conocimiento mental a través de términos.Desde o século 20, a linguística cognitiva tem sido extremamente influente. Os cientistas ficaram interessados ​​não apenas no que é representado na linguagem, mas também em como a fala ocorre. A linguagem deixou de ser entendida como algo isolado e passou a atuar como o principal meio de expressão do pensamento de uma pessoa. Por meio da observação das formas de linguagem, o processo de cognição é indiretamente estudado. Um humano conhece a realidade através dos sentidos, compreensão lógica e verificação prática. No que diz respeito ao conhecimento científico, inclui também modelagem, síntese e previsão. A linguagem, nesse caso, não atua apenas como intermediária entre o pensamento e sua verbalização. Torna-se uma ferramenta única e de ação automática. Este artigo é dedicado à análise de conceito da terminologia do cristal fotônico. Para a seleção dos termos, foi aplicado o método de amostragem contínua. O trabalho mostra como encontrar os termos mais constitutivos da terminologia e quais os conceitos mais objetivados. É dada especial atenção ao processo de correlação dos conceitos principais com os grupos temáticos. A correlação é necessária para determinar os limites da terminologia e seu lugar na ciência moderna. A diferença entre a natureza russa e inglesa da criação de termos é investigada. A relevância da pesquisa é mostrar como o conhecimento mental é representado por meio de termos

French erudités and the construction of Merovingian history

This article addresses the ways in which scholars of history who worked in France in the 16th century attempted to describe and consider early medieval history and how in the course of this process they made slight adaptations to the image of the early medieval Frankish history that corresponded to the needs of the educated community and the emerging French monarchy. Thus, the article compares how the scholars Claude Fauchet, Bernards de Girarnd Sieur Du Haillan and others looked at the process of construction of the Frankish kingdom and how they addressed the relationship between the Mediterranean core of the Late Roman Empire and the diocese of Gaul which had long attracted the attention of the Franks, who became Roman soldiers and foederati. It is suggested that the bifurcation in historical knowledge took place in the 1570s in the works of Claude Fauchet and Bernard Du Haillan, one of which may still be ascribed to the earlier group of humanists who operated within the framework created by Leonardo Bruni and Flavio Biondo, whereas Bernard Du Haillan, on the other hand, sought to overcome the ideas and terms used by them and conceived of Frankish history in different terms. He emphasized the discontinuity between the Roman Empire and the Frankish Gaul, but at the same time sought to avoid the use of the discourse of national self-identification that permeated the works of earlier humanists

FUZZY ROBUST ESTIMATES OF LOCATION AND SCALE PARAMETERS OF A FUZZY RANDOM VARIABLE

A random variable is a variable whose components are random values. To characterise a random variable, the arithmetic mean is widely used as an estimate of the location parameter, and variation as an estimate of the scale parameter. The disadvantage of the arithmetic mean is that it is sensitive to extreme values, outliers in the data. Due to that, to characterise random variables, robust estimates of the location and scale parameters are widely used: the median and median absolute deviation from the median. In real situations, the components of a random variable cannot always be estimated in a deterministic way. One way to model the initial data uncertainty is to use fuzzy estimates of the components of a random variable. Such variables are called fuzzy random variables. In this paper, we examine fuzzy robust estimates of location and scale parameters of a fuzzy random variable: fuzzy median and fuzzy median of the deviations of fuzzy component values from the fuzzy median.

PROBABILISTIC INFERENCE FOR INTERVAL PROBABILITIES IN DECISION-MAKING PROCESSES

The present paper considers one approach to Bayes’ formula based probabilistic inference under interval values of relevant probabilities; the necessity of it is caused by the impossibility to obtain reliable deterministic values of the required probabilistic evaluations. The paper shows that the approach proves to be the best from the viewpoint of the required amount of calculations and visual representation of the results. The execution of the algorithm of probabilistic inference is illustrated using a classical task of decision making related to oil mining. For visualisation purposes, the state of initial and target information is modelled using probability trees.

PROPERTY INSURANCE DECISION-MAKING ON THE BASIS OF UTILITY FUNCTIONS

Property and other valuables insurance is widespread all over the world. An insurance company assumes the risk of damage or total destruction of the insured property. When this kind of damage or destruction is established, the company pays its client compensation (insurance premium) up to the amount specified in the insurance contract. For his part, the insured must pay a certain amount to the firm for the provision of insurance services. In any property insurance process, the question arises as to whether it is appropriate to insure the property for the price offered by the firm. The paper considers an approach to solving this problem based on expected utility theory

The Prospects of Using Fuzzy Approaches to Ecological Risk Assessment

The issue of environmental quality improvement has been receiving much attention in the developed countries in recent years. Due to that, the role of assessment of ecological risks associated both with natural events and technogene activity of humans is increasing. Previous approaches to the assessment of ecological risks were fully based on statistical data and expert evaluation of potential losses and probabilities of unfavourable consequences. When this kind of assessment is carried out, it is assumed explicitly that experts are able to evaluate point probabilities. However, such assumptions are far from being true. As a result, fuzzy approaches to ecological risk assessment became popular lately. This paper focuses on two practical approaches of that kind. The paper is aimed at attracting practical attention to new up-to-date techniques that could be successfully applied to assess ecological risks in Latvia

Using the Concept of Fuzzy Random Events in the Assessment and Analysis of Ecological Risks

In many cases, the assessment and analysis of ecological risks is a complicated task, which is first of all related to obtaining reliable initial information. As a rule, ecological risks are due to unrepeated unique situations; from this it follows that sufficient statistical data on whose basis reliable evaluation of specific risks is made, are not available. On the other hand, unfavourable impacts on the external environment can affect the components of an ecosystem differently. The complexity of correlations among the components of an ecosystem significantly complicates an analysis of possible impacts on the components of a specific system.When statistical data are missing or insufficient, experts who perform the required assessment on the basis of their knowledge and experience but often also using their intuition, are the only source of initial data. Here, however, the problem of reliability of expert evaluations arises. If other sources of information are missing, we have to accept subjective evaluations of experts as a basis, without an opportunity to evaluate the degree of their confidence.In this kind of situation, it seems to be validated to introduce the extent of uncertainty into the evaluations of parameters of ecological risks. This can be accomplished by using fuzzy initial evaluations. This paper focuses on the concept of fuzzy random events and shows favourable chances of using that concept in the assessment and analysis of ecological risks.

Day mode as one of the factors of health technologies for students with mental retardation at the level of preschool education

The article is devoted to problems of organization of day regimen of preschool children with mental retardation. Features of organization of protective day regimen of preschool children with mental retardation are described in detailРассмотрена организация режима дня для обучающихся с умственной отсталостью на уровне дошкольного образования. Подробно описаны особенности организации охранительного режима дн