A new insight into the conformation and melt dynamics of hydrogenated polybutadiene as revealed by computer simulations

Soft Matter ◽  
2016 ◽  
Vol 12 (17) ◽  
pp. 3929-3936 ◽  
Author(s):  
Javier Ramos ◽  
Juan F. Vega ◽  
Javier Martínez-Salazar
Keyword(s):  
Computer Simulations ◽  
Hydrogenated Polybutadiene ◽  
Insight Into

Spontane Taaldata en het Meten van Lexicale RIJKDOM I Tweede-taalverwerving

1988 ◽  
Vol 30 ◽  
pp. 67-80 ◽  
Author(s):  
Roeland van Hout ◽  
Anne Vermeer
Keyword(s):  
Second Language ◽  
Language Learners ◽  
Computer Simulations ◽  
Second Language Learners ◽  
Simple Computer ◽  
Spoken Text ◽  
Text Corpora ◽  
Lexical Richness ◽  
Speech Data ◽  
Insight Into

Increasing use of spontaneous speech data in second language re-search made it necessary to use other measures than tests for getting insight into the lexical richness of (spoken) text corpora of second language learners. In this article several lexical measures (types, TTR(c), Guiraud, logTTR, Uber, theoretical vocabulary) are examined and discussed. On the basis of several studies that the TTR is the worst measure possible, but the better measures (types, Guiraud, theoretical vocabulary) are problematic too. Next, the characteristics of the lexical measures are examined by means of a few simple computer simulations with hypothetical lexica. The outcome is mat neither the reliability, nor the validity of the different measures are satisfactory, especially with respect to the TTR.

scholarly journals Understanding and Controlling Food Protein Structure and Function in Foods: Perspectives from Experiments and Computer Simulations

2020 ◽  
Vol 11 (1) ◽  
pp. 365-387 ◽  
Author(s):  
Fernando Luís Barroso da Silva ◽  
Paolo Carloni ◽  
David Cheung ◽  
Grazia Cottone ◽  
Serena Donnini ◽  
...  
Keyword(s):  
Computer Simulations ◽  
Critical Role ◽  
Pharmaceutical Products ◽  
Food Protein ◽  
Combining Data ◽  
In Silico Modeling ◽  
Physiological Outcomes ◽  
And Function ◽  
And Control ◽  
Insight Into

The structure and interactions of proteins play a critical role in determining the quality attributes of many foods, beverages, and pharmaceutical products. Incorporating a multiscale understanding of the structure–function relationships of proteins can provide greater insight into, and control of, the relevant processes at play. Combining data from experimental measurements, human sensory panels, and computer simulations through machine learning allows the construction of statistical models relating nanoscale properties of proteins to the physicochemical properties, physiological outcomes, and tastes of foods. This review highlights several examples of advanced computer simulations at molecular, mesoscale, and multiscale levels that shed light on the mechanisms at play in foods, thereby facilitating their control. It includes a practical simulation toolbox for those new to in silico modeling.

Spontane Taaldata En Het Meten Van Lexicale Rijkdom In Tweedetaalverwerving

1988 ◽  
Vol 32 ◽  
pp. 108-122 ◽  
Author(s):  
Roeland van Hout ◽  
Anne Vermeer
Keyword(s):  
Second Language ◽  
Language Learners ◽  
Computer Simulations ◽  
Second Language Learners ◽  
Spoken Text ◽  
Text Corpora ◽  
Lexical Richness ◽  
Language Research ◽  
Speech Data ◽  
Insight Into

Increasing use of spontaneous speech data in second language research made it necessary to use other measures than tests for getting insight into the lexical richness of (spoken) text corpora of second language learners. In this article several lexical measures (types, TTR, TTR(c), Guiraud, logTTR, Uber, theoretical vocabulary) are examined and discussed. On the basis of several studies that the TTR is the worst measure possible, but the better measures (types, Guiraud, theoretical vocabulary) are problematic too. Next, the characteristics of the lexical measures are examined by means of a few simple computer simulations with hypothetical lexica. The outcome is that neither the reliability, nor the validity of the different measures are satisfactory, especially with respect to the TTR.

Edge Transport and Self-Assembly of Passive Objects in a Chiral Active Fluid*

2021 ◽  
Vol 38 (12) ◽  
pp. 128701
Author(s):  
Qing Yang ◽  
Huan Liang ◽  
Rui Liu ◽  
Ke Chen ◽  
Fangfu Ye ◽  
...  
Keyword(s):  
Transport Phenomenon ◽  
Computer Simulations ◽  
Self Assembly ◽  
Vital Role ◽  
The Self ◽  
Spherical Particles ◽  
Stable Clusters ◽  
Assembly Behavior ◽  
Insight Into ◽  
Edge Flow

Abstract Topological edge flow and dissipationless odd viscosity are two remarkable features of chiral active fluids composed of active spinners. These features can significantly influence the dynamics of suspended passive particles and the interactions between the particles. By computer simulations, we investigate the transport phenomenon of anisotropic passive objects and the self-assembly behavior of passive spherical particles in the active spinner fluid. It is found that in confined systems, nonspherical passive objects can stably cling to boundary walls and are unidirectionally and robustly transported by edge flow of spinners. Furthermore, in an unconfined system, passive spherical particles are able to form stable clusters that spontaneously and unidirectionally rotate as a whole. In these phenomena, strong particle-wall and interparticle effective attractions play a vital role, which originate from spinner-mediated depletion-like interactions and can be largely enhanced by odd viscosity of spinner fluids. Our results thus provide new insight into the robust transport of cargoes and the nonequilibrium self-assembly of passive intruders.

Mechanistic Insight into the Catalytic Activity of ββα-Metallonucleases from Computer Simulations: Vibrio vulnificus Periplasmic Nuclease as a Test Case

ChemBioChem ◽  
2011 ◽  
Vol 12 (17) ◽  
pp. 2615-2622 ◽  
Author(s):  
Juan A. Bueren-Calabuig ◽  
Claire Coderch ◽  
Eva Rico ◽  
Antonio Jiménez-Ruiz ◽  
Federico Gago
Keyword(s):  
Catalytic Activity ◽  
Computer Simulations ◽  
Vibrio Vulnificus ◽  
Test Case ◽  
Mechanistic Insight ◽  
Insight Into

Role of Magnesium in Soda-Lime Glasses: Insight into Structural, Transport, and Mechanical Properties through Computer Simulations

2008 ◽  
Vol 112 (29) ◽  
pp. 11034-11041 ◽  
Author(s):  
Alfonso Pedone ◽  
Gianluca Malavasi ◽  
M. Cristina Menziani ◽  
Ulderico Segre ◽  
Alastair N. Cormack
Keyword(s):  
Mechanical Properties ◽  
Computer Simulations ◽  
Soda Lime ◽  
Insight Into

scholarly journals Folded Sheets as a Universal Material for Shaping Transformed Shell Roofs

Materials ◽  
2021 ◽  
Vol 14 (8) ◽  
pp. 2051
Author(s):  
Jacek Abramczyk
Keyword(s):  
Computer Simulations ◽  
Constitutive Relations ◽  
Experimental Tests ◽  
Ruled Surfaces ◽  
Complex State ◽  
Geometric Properties ◽  
Building Roof ◽  
Characteristic Lines ◽  
Roof Shells ◽  
Insight Into

This article provides a novel insight into specific properties of flat folded sheets transformed elastically into building roof shells. Elastic twist transformations of the sheets resulting from the arrangement of the sheets on two skew roof directrices cause changes in the geometric and mechanical sheet properties of the roof shell sheeting composed of these sheets. Regular smooth-ruled surfaces and their characteristic lines are used in the analysis of changes in the geometric properties. In the analysis of the mechanical changes, the constitutive relations and complex state of stresses are considered. The analysis is carried out on the basis of the results of the experimental tests and FEM computer simulations. They have led to the development of such a method of shaping of the effectively transformed folded covers that ensures the initial effort of each shell fold to be the smallest possible.

scholarly journals Computer Insight into the Molecular Level of Heart Failure. What is the Role of NCX?

10.14311/917 ◽  
2008 ◽  
Vol 48 (1) ◽  
Author(s):  
M. Fischer ◽  
M. Mlček ◽  
S. Konvičková ◽  
O. Kittnar
Keyword(s):  
Heart Failure ◽  
Congestive Heart Failure ◽  
Diastolic Function ◽  
Computer Simulations ◽  
Molecular Level ◽  
Calcium Handling ◽  
Virtual Cell ◽  
Intracellular Calcium Regulation ◽  
Insight Into

Though congestive heart failure is a leading cause of death in our population, the pathophysiological mechanisms at molecular level remain to be elucidated. This paper discusses the contribution of NCX to the pathological pattern of intracellular calcium regulation and contraction on the basis of computer simulations of a virtual cell. The model comprises calcium handling mechanisms, troponin control and acto-myosin interactions. The contribution of NCX was studied by changing its activity and turning it off for some simulations.It was found that NCX helps to support diastolic function by reducing the Ca2 level during the diastole. At the same time there is a reduction in peak Cai and hence contraction. However, increased NCX activity does not seem to improve calcium handling and contraction crucially, as has been suggested by some authors.

scholarly journals Electrostatic interactions in soft particle systems: mesoscale simulations of ionic liquids

Soft Matter ◽  
2018 ◽  
Vol 14 (21) ◽  
pp. 4252-4267 ◽  
Author(s):  
Yong-Lei Wang ◽  
You-Liang Zhu ◽  
Zhong-Yuan Lu ◽  
Aatto Laaksonen
Keyword(s):  
Ionic Liquids ◽  
Physicochemical Properties ◽  
Dynamic Behavior ◽  
Computer Simulations ◽  
Molecular Interactions ◽  
Electrostatic Interactions ◽  
Particle Systems ◽  
Soft Particle ◽  
Mesoscale Simulations ◽  
Insight Into

Computer simulations provide a unique insight into the microscopic details, molecular interactions and dynamic behavior responsible for many distinct physicochemical properties of ionic liquids.

The Effect of Skilled Gamblers on the Success of Less Skilled Gamblers

2001 ◽  
Author(s):  
Nigel E. Turner ◽  
Barry Fritz
Keyword(s):  
Problem Gambling ◽  
Computer Simulations ◽  
Treatment And Prevention ◽  
Highly Skilled ◽  
The Individual ◽  
Insight Into

This paper uses computer simulations to examine the effect of highly skilled gamblers on the success of moderately skilled gamblers. It shows that skilled players negatively impact the outcome for less skilled players. A player's winnings are not only affected by the house rake or vigorish but also by the skill of other players. It is concluded that less skilled players are often better off playing a game of chance than a game of skill. It is our contention that professionals in the field of gambling studies can gain a great deal of insight into problem gambling by closely examining the games gamblers play. The purpose of this article is to examine some differences between games that involve some skill and those that involve only chance in order to help treatment and prevention workers understand the dynamics of these games. For example, understanding the nature of the game and its effects on the individual gambler can help a therapist understand a client's motives and beliefs, which may facilitate a more individualized, client-centered approach to the treatment.

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