DAREUS Software Package for Modeling the Dynamics of Solution Reactors Using the Monte Carlo Method

Описана архитектура и программное обеспечение Metropolis для проведения компьютерного моделирования методом Монте-Карло, а также его модификации. В качестве потенциала используется потенциал сильной связи, однако это не исключает возможности использования других модификаций апробированных многочастичных потенциалов. В сравнении с предыдущими программными реализациями метода Монте-Карло данная модификация увеличила скорость расчетов в 700 раз для выбранного размера наночастицы. Представлены данные по сходимости результатов моделирования методом Монте-Карло на примере температуры плавления. Разработанный программный комплекс постоянно апробируется для расчетов различных моно- и многокомпонентных наночастиц и наносистем. Полученные результаты показывают достаточно хорошее согласие с другими численными методами, в первую очередь с молекулярной динамикой, и реальным экспериментом. Дальнейшее развитие программного комплекса и улучшение показателей эффективности его работы планируется с использованием параллелизации вычислений и использование технологии вычислений на графических процессорах CUDA. The architecture and software Metropolis for computer simulation by the Monte Carlo method, as well as its modifications, are described. The tight-binding potential that does not exclude the possibility of using other modifications of many-body potentials. In comparison with previous software implementations of the Monte Carlo method, this modification has increased the rate of calculations by 700 times for a selected nanoparticle size. The data on the convergence of the results of modeling by the Monte Carlo method are presented on the example of the melting point. The developed software package is constantly tested for calculations of various mono- and multicomponent nanoparticles and nanosystems. The results obtained show fairly good agreement with other numerical methods, primarily molecular dynamics, and real experiment. Further development of the software package and its performance indicators are planned to be improved using parallelization of computations and the use of computing technology on graphics processors CUDA.

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SIMULATION OF TURBULENT REACTIVE FLOW BY THE LARGE EDDY SIMULATION METHOD COMBINED WITH THE MONTE-CARLO METHOD FOR CALCULATING SUBGRID STRESSES

Gorenie i vzryv (Moskva) — Combustion and Explosion ◽

10.30826/ce18110209 ◽

2018 ◽

Vol 11 (2) ◽

pp. 66-75

Author(s):

R. R. Tukhvatullina ◽

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V. S. Ivanov ◽

S. M. Frolov ◽

B. Basara ◽

...

Keyword(s):

Monte Carlo ◽

Monte Carlo Method ◽

Large Eddy Simulation ◽

Simulation Method ◽

Reactive Flow ◽

Eddy Simulation ◽

The Monte Carlo Method ◽

Large Eddy ◽

Subgrid Stresses

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UGR CALCULATION BASED ON THE LUMINANCE SPATIAL-ANGULAR DISTRIBUTION

Automation and modeling in design and management of ◽

10.30987/2658-6436-2020-4-25-32 ◽

2020 ◽

Vol 2020 (4) ◽

pp. 25-32

Author(s):

Viktor Zheltov ◽

Viktor Chembaev

Keyword(s):

Monte Carlo ◽

Angular Distribution ◽

Monte Carlo Method ◽

Visual Task ◽

New Method ◽

Lighting System ◽

Preliminary Assessment ◽

System A ◽

The Monte Carlo Method

The article has considered the calculation of the unified glare rating (UGR) based on the luminance spatial-angular distribution (LSAD). The method of local estimations of the Monte Carlo method is proposed as a method for modeling LSAD. On the basis of LSAD, it becomes possible to evaluate the quality of lighting by many criteria, including the generally accepted UGR. UGR allows preliminary assessment of the level of comfort for performing a visual task in a lighting system. A new method of "pixel-by-pixel" calculation of UGR based on LSAD is proposed.

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PSHA software review based on the Monte Carlo method

Informatization and communication ◽

10.34219/2078-8320-2020-11-2-14-24 ◽

2020 ◽

pp. 14-24

Author(s):

V.A. Mironov ◽

S.A. Peretokin ◽

K.V. Simonov

Keyword(s):

Monte Carlo ◽

Monte Carlo Method ◽

Seismic Hazard ◽

Hazard Analysis ◽

Software Review ◽

Seismic Hazard Analysis ◽

Probabilistic Seismic Hazard ◽

Test Calculation ◽

Seismic Surveys ◽

The Monte Carlo Method

The article is a continuation of the software research to perform probabilistic seismic hazard analysis (PSHA) as one of the main stages in engineering seismic surveys. The article provides an overview of modern software for PSHA based on the Monte Carlo method, describes in detail the work of foreign programs OpenQuake Engine and EqHaz. A test calculation of seismic hazard was carried out to compare the functionality of domestic and foreign software.

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Application of the Monte Carlo Method for the Prediction of Behavior of Peptides

Current Protein and Peptide Science ◽

10.2174/1389203720666190123163907 ◽

2019 ◽

Vol 20 (12) ◽

pp. 1151-1157 ◽

Cited By ~ 3

Author(s):

Alla P. Toropova ◽

Andrey A. Toropov

Keyword(s):

Monte Carlo ◽

Monte Carlo Method ◽

Natural Sciences ◽

Monte Carlo Technique ◽

Quantitative Structure ◽

Structure Property ◽

The Monte Carlo Method ◽

Modern Natural

Prediction of physicochemical and biochemical behavior of peptides is an important and attractive task of the modern natural sciences, since these substances have a key role in life processes. The Monte Carlo technique is a possible way to solve the above task. The Monte Carlo method is a tool with different applications relative to the study of peptides: (i) analysis of the 3D configurations (conformers); (ii) establishment of quantitative structure – property / activity relationships (QSPRs/QSARs); and (iii) development of databases on the biopolymers. Current ideas related to application of the Monte Carlo technique for studying peptides and biopolymers have been discussed in this review.

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