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Deformcell: a python script to Simplify and Fasten Mechanical Properties Calculations of Molecular Crystals in VASP Package for Research and Teaching Purposes

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JOURNAL OF STRUCTURAL CHEMISTRY 2024年第9期65卷 1784-1793页

作者： Dubok, A. S. Rychkov, D. A. Novosibirsk State Univ Novosibirsk Russia Russian Acad Sci Siberian Branch Inst Solid State Chem & Mechanochem Novosibirsk Russia

Deformcell is a python script designed to simplify and fasten routine procedure of preparing crystal structure files for calculating various mechanical properties in VASP program. The software allows users to prepare POSCAR files for calculations of different mechanical properties performing energy calculations of deformed crystallographic unit cells. It has been specially designed to allow users to automate unit cell deformation prior to energy calculations, making it useful both for scientific research and teaching computational chemistry applied to chemical materials sciences.

关键词： Deformcell mechanical properties equation of state elastic moduli computational chemistry python script DFT VASP.

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A python script for longitudinally measuring the duration of vacant land uses

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JOURNAL OF SPATIAL SCIENCE 2022年第1期67卷 129-141页

作者： Newman, Galen Kim, Youjung Kim, Gunwoo Lee, Ryun Jung Gu, Donghwan Forghanparast, Kaveh Goldberg, Daniel Texas A&M Univ Dept Landscape Architecture & Urban Planning College Stn TX 77843 USA Hanyang Univ Landscape & Urban Ecosyst Seoul South Korea

Populating and depopulating cities have some degree of underutilised land. The duration of vacancy, or length of time a property remains unused, more strongly influences urban decline than the amount of vacant land. Assessment of the duration of vacancy is seldom conducted, due to a lack of linking longitudinal data. This research creates and applies a python script to track the duration of vacancy in Minneapolis, MN, U.S.A, to create a tool that can be utilised by cities with vacant land inventories. The tool can be used globally to prioritise treatment areas for urban regeneration plans.

关键词： Vacant land urban decline geographic information systems spatial analysis python script

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DEFINITION OF A python script FOR THE MICRO-SIMULATION OF THE TRUCK PLATOONING SYSTEM

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TRANSPORT 2021年第1期36卷 84-97页

作者： Agriesti, Serio Ponti, Marco Studer, Luca Maja, Roberto Aleccia, Ornella Lohmiller, Jochen Gordillo, Isaac Vargas Aalto Univ Dept Built Environm Espoo Finland Polytech Univ Milan Dept Design Mobil & Transport Lab Milan Italy PTV Grp Karlsruhe Germany

Truck platooning is, by now, one of the major topics in transport science and freight transport. The benefits arising from the system explain the growing interest of the involved stakeholders and the many field-tests planned in the next years. This run towards truck platooning saw an abrupt acceleration but there are risks that should be accounted for. Even though field-tests are fundamental for the implementation of a new transport system, they will hardly cover all the traffic scenarios that a platoon of trucks will face on the European network. Therefore, there is the need for many more studies based on traffic simulation and for tools enabling traffic simulation software to reproduce truck platooning. In this framework, the paper has two aims, the first one being to report and describe a python script to reproduce truck platooning with a common commercial simulation software. The second one is to apply said script to analyse what is the best driving strategy for a platoon of truck to limit the hindrance on the surrounding traffic while approaching a critical highway segment such as the on-ramp one. At the end of the paper, a comparison between three different strategies (driving as usual, dissolution and headway adaptation) is carried out and commented.

关键词： truck platooning python script impact assessment C-Roads traffic efficiency traffic modelling

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A python script to design site-directed mutagenesis primers

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PROTEIN SCIENCE 2020年第4期29卷 1054-1059页

作者： Bi, Chuyun Huang, Xiaofang Tang, Dan Shi, Yuanyuan Zhou, Lixiang Hu, Yunzhuo Chen, Xuanyang Qi, Shiqian Lin, Shiqiang Fujian Agr & Forestry Univ Key Lab Crop Biotechnol Fujian Prov Univ Fuzhou Fujian Peoples R China Fujian Agr & Forestry Univ Coll Crop Sci Fuzhou Fujian Peoples R China Sichuan Univ West China Hosp Dept Urol State Key Lab Biotherapy Chengdu 610041 Sichuan Peoples R China Natl Collaborat Innovat Ctr Chengdu 610041 Sichuan Peoples R China Fujian Agr & Forestry Univ Coll Life Sci Fuzhou 350002 Fujian Peoples R China Fujian Agr & Forestry Univ Coll Plant Protect Fuzhou Fujian Peoples R China

Primer design is essential to conduct whole plasmid site-directed mutagenesis for protein study. Traditionally, primers of mutagenesis are designed manually that is time-consuming and fallible. Here, we present a python script for searching primers by presetting parameters of nucleotide composition and percentage of guanine-cytosine (GC content). The running results showed that the script is able to search primers with mutations of target residue automatically. This script may facilitate primer design for whole plasmid site-directed mutagenesis and aid protein mutant construction.

关键词： primer design python script site-directed mutagenesis

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A novel approach to thermal modelling and analysis in direct energy deposition for M2 steel alloy

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PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART E-JOURNAL OF PROCESS MECHANICAL ENGINEERING 2025年

作者： Sarma, Abhinav Srivastava, Rajeev Motilal Nehru Natl Inst Technol Allahabad Dept Mech Engn Prayagraj 211004 UP India

Metal additive manufacturing (MAM) with its high material utilization efficiency to achieve the manufacturing of metal parts of complex shapes has great potential in the field of aerospace, medical, automotive and energy fields. MAM process generates large residual stress in the fabricated sample due to extreme mechanical, thermal and metallurgical interaction. Residual stress has a significant effect on dimensional stability. Thermal modelling of the MAM process is required to evaluate and implement the correct optimized process parameters for the quality fabrication module of industry. Thermal modelling is utmost necessary to fulfil the design for additive manufacturing (AM) of direct energy deposition (DED). Here, the fast design feedback loop is compiled by thermal modelling which reduces error in manufacturing. Thermal modelling of the DED AM process is carried out. As the material is temperature dependent, this depicts all the mechanical properties of the material given in the thermal modelling. Residual stress is generated, which has a significant effect on the dimension stability, corrosion resistance, crack growth resistance and mechanical properties of the fabricated sample through DED MAM. The present study performs a numerical simulation modelling for temperature-dependent M2 steel material as powder and SS304 as the substrate for the residual stress and temperature distribution of the defined laser power. The heat generated by laser power, i.e. Double Ellipsoidal Goldak's heat model is defined using python script in the study. The study uses 800 W laser powers which generated a maximum residual stress of 179.9 MPa and yield stress of 321.7 MPa for the time interval of 50 s and also gives a maximum nodal temperature of 2233 K. The simulation will give us the details about the stresses of the material prior to development, i.e. without printing the actual component and will help to remove defects or printing failure to produce high-quality parts.

关键词： Thermal modelling temperature-dependent material properties direct energy deposition temperature distribution mechanical stresses python script

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Integration of python based Automation and Parametric Modelling in Irrigation Industry 18

Integration of Python based Automation and Parametric Modell...

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18th INDIAcom;11th International Conference on Computing for Sustainable Global Development, INDIACom 2024

作者： Rajesh Kumar, V. Koda, Sai Kumar Sai Kumar, P. Arivalagan, Naveen Aravind Wet Ic &t Construction Chennai India Manipur International University Manipur India

ISBN: (纸本)9789380544519

In the irrigation sector, Pumphouses play a key role in water intake from the source and distribution to the fields. The use of BIM (Building Information Modelling) in the construction industry enhances productivity, improves workflow quality, and reduces costs. However, some tasks in the modeling process still require automation. This article explores the application of parametric modeling and automation in the design of pumphouses within the irrigation industry. This study uses software applications such as Revit for parametric modeling and Dynamo for visual programming by utilization of python scripts for the automation of tasks. These developed parametric models help to reduce the amount of work in modeling similar pump houses in the irrigation industry sector and enhance efficiency and precision in the modeling aspects. © 2024 Bharati Vidyapeeth, New Delhi.

关键词： BIM Information Technology Irrigation and Pump House Parametric Modeling python script Revit Visual Programming

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Calibrating microparameters of DEM models by using CEM, DE, EFO, MFO, SSO algorithms and the optimal hyperparameters

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COMPUTATIONAL PARTICLE MECHANICS 2024年第2期11卷 839-852页

作者： Wang, Min Lu, Zhenxing Zhao, Yanlin Wan, Wen Hunan Univ Sci & Technol Sch Mech Engn Xiangtan Peoples R China Hunan Univ Sci & Technol Sch Resource Environm & Safety Engn Xiangtan Peoples R China

The Particle Flow Code is a typical DEM numerical software;however, the microparameters of DEM models need to be calibrated before numerical simulation. In most cases, the trial-and-error method is used;however, it takes a great deal of time and the results depend on the researchers' experience. To address this issue, the cross-entropy method (CEM), differential evolution (DE), electromagnetic field optimization (EFO), moth-flame optimization (MFO) and salp swarm optimization (SSO) algorithm have been used for microparameters calibration. We provide a numerical simulation example to verify the validity of these microparameter calibration methods;it turns out that the number of iterations was large. To reduce the computational effort of obtaining suitable microparameters of the DEM model, we determine the optimal hyperparameters of the CEM, DE, EFO, MFO and SSO microparameter calibrating techniques. Through the analysis of the results, the number of iterations of these algorithms was markedly reduced. Considering the number of iterations, the number of hyperparameters and the results of numerical simulation, we suggest SSO algorithm for microparameter calibration. We also give another numerical simulation example to verify the validity of the proposed method. We found that the number of iterations for obtaining suitable microparameters was less than 100, and only 1 hyperparameter needed to be determined. Compared with previous studies, the number of iterations decreased remarkably.

关键词： DEM Microparameter calibration Particle Flow Code (PFC) python script Optimal hyperparameters

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Design and Automation Methodology of a Wideband, High-PSRR LDO Using Device Look-up Tables

Design and Automation Methodology of a Wideband, High-PSRR L...

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2024 Design Methodologies Conference

作者： Sampath, Sai Damale, Anwit Arora, Sakshi Manikandan, R. R. Int Inst Informat Technol Bangalore Dept Elect & Commun Engn Bangalore Karnataka India

ISBN: (纸本)9798350355871;9798350355864

This work presents a Look-up Table (LuT)-based methodology for designing wideband, high Power Supply Rejection Ratio (PSRR) Low Dropout Regulators (LDOs). The proposed design methodology has been automated using a python script to produce optimal sizes for all LDO transistors. A high-PSRR LDO has been designed in 180-nm CMOS technology, utilizing this methodology and its automation script. The LDO achieves a DC-PSRR of -60 dB, with peak PSRR of -36 dB across frequencies and load currents. Across the stability performance metrics, an error percentage ofless than 2.5% is achieved between calculated and simulated values. The presented design approach addresses the limitations of traditional MOSFET square-law model in advanced CMOS technology nodes while retaining the analytical insights and design intuition, and therefore, reduces design iterations and the overall design cycle.

关键词： Look-up Table (LuT) based design methodology LDO Linear Regulators wideband power supply rejection (g(m)/I-d) python script PSRR analog-design automation

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A machine learning approach to predict the stress results of quadratic tetrahedral elements

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PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART C-JOURNAL OF MECHANICAL ENGINEERING SCIENCE 2022年第2期236卷 1128-1135页

作者： Mahesh, S. Marco, Schiffel Sharma, Ramesh S. Praveenkumar, M. K. Wadagavi, Vishal Subbarao, Lakshminarasimhan RV Coll Engn Dept Mech Engn Bangalore 560059 Karnataka India Robert Bosch Automot Steering Schwabisch Gmund Germany Robert Bosch Engn & Business Solut Pvt Ltd Bangalore Karnataka India

Industries are always looking for an effective and efficient way to reduce the computation time of simulation because of the huge expenditure involved. From basics of Finite Element Method (FEM), it is known that, linear order finite elements consume less computation time and are less accurate compared to higher order finite elements say quadratic elements. An approach to get the benefit of less computation cost of linear elements and the good accuracy of quadratic elements can be of a good thought. The methodology to get the accurate results of quadratic elements with the advantage of less simulation run time of linear elements is presented here. Machine Learning (ML) algorithms are found to be effective in making predictions based on some known data set. The present paper discusses a methodology to implement ML model to predict the results equivalent to that of quadratic elements based on the solutions obtained from the linear elements. Here, a ML model is developed using python code, the stress results from Finite Element (FE) model of linear tetrahedral elements is given as the input to it to predict the stress results of quadratic tetrahedral elements. Abaqus is used as the FEM tool to develop the FE models. A python script is used to extract the stresses and the corresponding node numbers. The results showed that the developed ML model is successful in prediction of the accurate stress results for the set of test data. The scatter plots showed that the Z-score method was effective in removing the singularities. The proposed methodology is effective to reduce the computation time for simulation.

关键词： Finite Element Method Machine Learning Abaqus python script linear and quadratic tetrahedral elements

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Three-dimensional high fidelity mesoscale rapid modelling algorithm for concrete

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STRUCTURES 2024年 70卷

作者： Sun, Li Wang, Xingye Zhang, Chunwei Shenyang Jianzhu Univ Sch Civil Engn Shenyang 110168 Peoples R China Shenyang Univ Technol Multidisciplinary Ctr Infrastruct Engn Shenyang 110870 Peoples R China

This paper presents a novel computational algorithm to improve the three-dimensional (3D) mesoscale model of concrete, which provides several advanced features. As a key aspect, the traditional background mesh mapping method and material identification algorithms are ameliorated to make concrete model more consistent with its actual mesoscopic characteristics. Moreover, manual modelling and secondary development for modelling by ABAQUS/CAE are avoided because the finite element model is implemented by python script, which executed multiple tasks such as randomly modelling, meshing model, extract or output model information etc. The proposed algorithm prominently reduces the time consumption in modelling compared with ordinary mesoscopic modelling process. Finally, the reliability and validity of this algorithm were rigorously demonstrated by finite element case studies of concrete specimens subjected to uniaxial compression and uniaxial tension. It is noteworthy that this algorithm is an integrated framework for modelling materials of the concrete class as an exceedingly helpful computer-aided tool.

关键词： Concrete mesoscale model Finite element analysis Rapid modelling algorithm python script Multiple tasks

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