Conditional reversible work method for molecular coarse graining applications

2011 ◽  
Vol 13 (22) ◽  
pp. 10468 ◽  
Author(s):  
Emiliano Brini ◽  
Valentina Marcon ◽  
Nico F. A. van der Vegt
Keyword(s):  
Coarse Graining ◽  
Work Method ◽  
Reversible Work

Solid-liquid work of adhesion of coarse-grained models of n-hexane on graphene layers derived from the conditional reversible work method

2015 ◽  
Vol 143 (24) ◽  
pp. 243135 ◽  
Author(s):  
Vikram Reddy Ardham ◽  
Gregor Deichmann ◽  
Nico F. A. van der Vegt ◽  
Frédéric Leroy
Keyword(s):  
Work Of Adhesion ◽  
Coarse Grained ◽  
Graphene Layers ◽  
Solid Liquid ◽  
Work Method ◽  
Reversible Work

Features of labor relations in quarantine conditions

2020 ◽  
pp. 52-58
Author(s):  
Lesja Kosmii
Keyword(s):  
Law Enforcement ◽  
Labor Relations ◽  
Practical Importance ◽  
Functional System ◽  
Labor Rights ◽  
Personnel Decisions ◽  
Labor Legislation ◽  
Foreign Countries ◽  
Legislative Framework ◽  
Work Method

Goal. The purpose of this work is to analyze the norms of the current labor legislation regarding the regulation of the relations between the employee and the employer in the introduction of any restrictions and anti-epidemic measures in the conditions of national quarantine and prevention in such conditions of violations of labor rights of employees. It is important that during the course of the COVID-19 coronary pandemic measures, they were not only effective but also violated human rights, including work. Method. The methodology includes a comprehensive analysis and generalization of available scientific and theoretical material, experience of foreign countries and formulation of relevant conclusions and recommendations. During the research the following methods of scientific knowledge were used: terminological, comparative, functional, system-structural, logical-normative. Results. During the research it was found that the Ukrainian legislature, including foreign experience, was able to respond promptly to the quarantine situation by adopting anti-crisis laws, which did not neglect labor legislation. This is understandable, because in connection with the announcement of quarantine in the whole territory of Ukraine, employers had to make personnel decisions, and the current legislative framework did not clearly regulate the issues that arose. Scientific novelty. The study found that the updating of labor legislation in the area of labor relations regulation during the national quarantine period allows the employer to use certain forms of labor organization, in which the basic labor rights and guarantees of employees can be preserved. Practical importance. The results of the study can be used in law-making and law enforcement activities, as well as by employers in regulating labor relations with employees during the quarantine period.

IMPLEMENTING SIM-OVG MODEL IN LEARNING ECONOMICS AT SMA NEGERI 10 SAMARINDA

2019 ◽  
Vol 1 (2) ◽  
pp. 151-164
Author(s):  
Watini Watini
Keyword(s):  
Learning Outcomes ◽  
Classroom Observation ◽  
Second Grade ◽  
Learning Models ◽  
Group Presentation ◽  
Second Grade Students ◽  
High Level ◽  
Work Method ◽  
High Level Thinking ◽  
Passing Grade

The reason underlying the implementation of the present study was because there was a finding revealing that there were still several students from cross-economics class of XI MIPA having difficulties in understanding the lessons. In addition, the students also had a kind of thought that economics was just about memorizing things which was not interesting and challenging that resulted in their unsatisfied learning outcomes. Therefore, the SIM-OVG model needed to be implemented in the learning process. The instruments of the present study were observation and, students’ learning reports and work method. The population of the study was the second grade students (4 classes) who enrolled economics subject at SMA Negeri 10 Samarinda, whereas the samples of the study were the students of XI MIPA-1 class (cross-economics class) at SMA Negeri 10 Samarinda. The number of the population and samples was 101 and 23 students respectively. The study lasted for one semester. The description of the classroom observation, the students’ scores and the group presentation were obtained for the data analysis. After implementing the SIM-OVG model, the results showed that; 1) in the affective aspect, the students showed a better attitude, 2) in the cognitive aspect, there was an improvement on the students’ learning outcomes (before the implementation of SIM-OVG model in XI MIPA-1 class, 52,17% of the students did not reach the passing-grade, but after the implementation, 100% of the students reached the passing-grade, and they also looked enthusiastic in doing their assignments, and 3) in the psychomotor aspect, the students became more skillful, creative, and be able to perform high level thinking. The researcher suggested that the dissemination should be done through MGMP forum and SIM-OVG model workshop. In addition, the researcher also suggested the integration of SIM-OVG model with other learning models and hoped that every school provided adequate facilities to support the implementation of SIM-OVG model.

scholarly journals Renormalization group theory of molecular dynamics

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Daiji Ichishima ◽  
Yuya Matsumura
Keyword(s):  
Molecular Dynamics ◽  
Renormalization Group ◽  
Critical Exponent ◽  
Computational Efficiency ◽  
Large Scale ◽  
Dissipative Particle Dynamics ◽  
Computational Cost ◽  
Coarse Graining ◽  
Spatial Dimension ◽  
Deborah Number

AbstractLarge scale computation by molecular dynamics (MD) method is often challenging or even impractical due to its computational cost, in spite of its wide applications in a variety of fields. Although the recent advancement in parallel computing and introduction of coarse-graining methods have enabled large scale calculations, macroscopic analyses are still not realizable. Here, we present renormalized molecular dynamics (RMD), a renormalization group of MD in thermal equilibrium derived by using the Migdal–Kadanoff approximation. The RMD method improves the computational efficiency drastically while retaining the advantage of MD. The computational efficiency is improved by a factor of $$2^{n(D+1)}$$ 2 n ( D + 1 ) over conventional MD where D is the spatial dimension and n is the number of applied renormalization transforms. We verify RMD by conducting two simulations; melting of an aluminum slab and collision of aluminum spheres. Both problems show that the expectation values of physical quantities are in good agreement after the renormalization, whereas the consumption time is reduced as expected. To observe behavior of RMD near the critical point, the critical exponent of the Lennard-Jones potential is extracted by calculating specific heat on the mesoscale. The critical exponent is obtained as $$\nu =0.63\pm 0.01$$ ν = 0.63 ± 0.01 . In addition, the renormalization group of dissipative particle dynamics (DPD) is derived. Renormalized DPD is equivalent to RMD in isothermal systems under the condition such that Deborah number $$De\ll 1$$ D e ≪ 1 .

scholarly journals The Systematic Bias of Entropy Calculation in the Multi-Scale Entropy Algorithm

Entropy ◽  
2021 ◽  
Vol 23 (6) ◽  
pp. 659
Author(s):  
Jue Lu ◽  
Ze Wang
Keyword(s):  
Time Series ◽  
Standard Deviation ◽  
Coarse Graining ◽  
Sample Entropy ◽  
Systematic Bias ◽  
Original Time Series ◽  
Multi Scale ◽  
Calculation Results ◽  
Surrogate Measure ◽  
Original Time

Entropy indicates irregularity or randomness of a dynamic system. Over the decades, entropy calculated at different scales of the system through subsampling or coarse graining has been used as a surrogate measure of system complexity. One popular multi-scale entropy analysis is the multi-scale sample entropy (MSE), which calculates entropy through the sample entropy (SampEn) formula at each time scale. SampEn is defined by the “logarithmic likelihood” that a small section (within a window of a length m) of the data “matches” with other sections will still “match” the others if the section window length increases by one. “Match” is defined by a threshold of r times standard deviation of the entire time series. A problem of current MSE algorithm is that SampEn calculations at different scales are based on the same matching threshold defined by the original time series but data standard deviation actually changes with the subsampling scales. Using a fixed threshold will automatically introduce systematic bias to the calculation results. The purpose of this paper is to mathematically present this systematic bias and to provide methods for correcting it. Our work will help the large MSE user community avoiding introducing the bias to their multi-scale SampEn calculation results.

scholarly journals Time-Dependent Diffusion Coefficients for Chaotic Advection due to Fluctuations of Convective Rolls

Fluids ◽  
2018 ◽  
Vol 3 (4) ◽  
pp. 99 ◽  
Author(s):  
Kazuma Yamanaka ◽  
Takayuki Narumi ◽  
Megumi Hashiguchi ◽  
Hirotaka Okabe ◽  
Kazuhiro Hara ◽  
...  
Keyword(s):  
Diffusion Coefficient ◽  
Liquid Crystals ◽  
Diffusion Coefficients ◽  
Coarse Graining ◽  
Chaotic Advection ◽  
Time Dependent ◽  
Local Order ◽  
Weak Turbulence ◽  
Normal Diffusion ◽  
Convective Rolls

The properties of chaotic advection arising from defect turbulence, that is, weak turbulence in the electroconvection of nematic liquid crystals, were experimentally investigated. Defect turbulence is a phenomenon in which fluctuations of convective rolls arise and are globally disturbed while maintaining convective rolls locally. The time-dependent diffusion coefficient, as measured from the motion of a tagged particle driven by the turbulence, was used to clarify the dependence of the type of diffusion on coarse-graining time. The results showed that, as coarse-graining time increases, the type of diffusion changes from superdiffusion → subdiffusion → normal diffusion. The change in diffusive properties over the observed timescale reflects the coexistence of local order and global disorder in the defect turbulence.

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