Open-source molecular modeling software in chemical engineering

2019 ◽  
Vol 23 ◽  
pp. 99-105 ◽  
Author(s):  
Peter T Cummings ◽  
Justin B Gilmer
Author(s):  
Peter Cummings ◽  
Clare McCabe ◽  
Christopher Iacovella ◽  
Akos Ledeczi ◽  
Eric Jankowski ◽  
...  

Molecular simulation has emerged as an important sub-field of chemical engineering, due in no small part to the leadership of Keith Gubbins. A characteristic of the chemical engineering molecular simulation community is the commitment to freely share simulation codes and other key software components required to perform a molecular simulation under open-source licenses and distribution on public repositories such as GitHub. Here we provide an overview of open-source molecular modeling software in Chemical Engineering, with focus on the Molecular Simulation Design Framework (MoSDeF). MoSDeF is an open-source Python software stack that enables facile use of multiple open-source molecular simulation engines, while at the same time ensuring maximum reproducibility.


AIChE Journal ◽  
2021 ◽  
Vol 67 (3) ◽  
Author(s):  
Peter T. Cummings ◽  
Clare MCabe ◽  
Christopher R. Iacovella ◽  
Akos Ledeczi ◽  
Eric Jankowski ◽  
...  

Author(s):  
Nhan Phan-Thien ◽  
Sangtae Kim

This monograph describes various methods for solving deformation problems of particulate solids, taking the reader from analytical to computational methods. The book is the first to present the topic of linear elasticity in mathematical terms that will be familiar to anyone with a grounding in fluid mechanics. It incorporates the latest advances in computational algorithms for elliptic partial differential equations, and provides the groundwork for simulations on high performance parallel computers. Numerous exercises complement the theoretical discussions, and a related set of self-documented programs is available to readers with Internet access. The work will be of interest to advanced students and practicing researchers in mechanical engineering, chemical engineering, applied physics, computational methods, and developers of numerical modeling software.


Author(s):  
Alexander Boll ◽  
Florian Brokhausen ◽  
Tiago Amorim ◽  
Timo Kehrer ◽  
Andreas Vogelsang

AbstractSimulink is an example of a successful application of the paradigm of model-based development into industrial practice. Numerous companies create and maintain Simulink projects for modeling software-intensive embedded systems, aiming at early validation and automated code generation. However, Simulink projects are not as easily available as code-based ones, which profit from large publicly accessible open-source repositories, thus curbing empirical research. In this paper, we investigate a set of 1734 freely available Simulink models from 194 projects and analyze their suitability for empirical research. We analyze the projects considering (1) their development context, (2) their complexity in terms of size and organization within projects, and (3) their evolution over time. Our results show that there are both limitations and potentials for empirical research. On the one hand, some application domains dominate the development context, and there is a large number of models that can be considered toy examples of limited practical relevance. These often stem from an academic context, consist of only a few Simulink blocks, and are no longer (or have never been) under active development or maintenance. On the other hand, we found that a subset of the analyzed models is of considerable size and complexity. There are models comprising several thousands of blocks, some of them highly modularized by hierarchically organized Simulink subsystems. Likewise, some of the models expose an active maintenance span of several years, which indicates that they are used as primary development artifacts throughout a project’s lifecycle. According to a discussion of our results with a domain expert, many models can be considered mature enough for quality analysis purposes, and they expose characteristics that can be considered representative for industry-scale models. Thus, we are confident that a subset of the models is suitable for empirical research. More generally, using a publicly available model corpus or a dedicated subset enables researchers to replicate findings, publish subsequent studies, and use them for validation purposes. We publish our dataset for the sake of replicating our results and fostering future empirical research.


2021 ◽  
Vol 10 (2) ◽  
pp. e40810212664
Author(s):  
Marina Nascimento Alves Vieira ◽  
Camila Nascimento Alves ◽  
Vyviane dos Santos Ferreira ◽  
Cleisianne Nazaré Leite Barbosa

O objetivo da pesquisa apresentada neste artigo foi realizar a modelagem de propriedades geológico-geotécnicas no subsolo de um bairro no município de Belém do Pará a partir de sondagem à percussão, usando como ferramenta a geoestatística. Para alcançar o objetivo realizou-se a catalogação do acervo técnico contendo 101 boletins de sondagem à percussão. Criou-se um banco de dados contendo os dados de coordenadas geográficas, tipo de solo, profundidade das camadas do solo, nível do lençol freático e Índice de Resistência à Penetração (NSPT), conforme a norma NBR 6484/2001. Os dados foram analisados em ambiente SIG (Sistema de Informação Geográfica) com softwares Open Source, como SGEMS (Standford Geoestatistical Modeling Software) para análise geoestatística e o software Qgis para análises cartográficas. Distinguiu-se duas zonas díspares na região de estudo, denominadas de Zona A e Zona B. A Zona A é considerada uma região com os maiores índices de resistência dos solos e a Zona B uma região com menores índices de resistência, conforme demonstrado nos mapas. Na região ocorrem argilas orgânicas de baixa resistência nas proximidades das áreas de várzea, onde no passado eram localizados os igarapés. No entanto, esses locais foram retificados durante o processo de urbanização. E, atualmente, localizam-se as regiões de baixa resistência descritas nos resultados desta pesquisa.


PRILOZI ◽  
2014 ◽  
Vol 35 (3) ◽  
pp. 51-55
Author(s):  
Zoran Zdravkovski

AbstractThe development and availability of personal computers and software as well as printing techniques in the last twenty years have made a profound change in the publication of scientific journals. Additionally, the Internet in the last decade has revolutionized the publication process to the point of changing the basic paradigm of printed journals. The Macedonian Journal of Chemistry and Chemical Engineering in its 40-year history has adopted and adapted to all these transformations. In order to keep up with the inevitable changes, as editor-in-chief I felt my responsibility was to introduce an electronic editorial managing of the journal. The choice was between commercial and open source platforms, and because of the limited funding of the journal we chose the latter. We decided on Open Journal Systems, which provided online submission and management of all content, had flexible configuration - requirements, sections, review process, etc., had options for comprehensive indexing, offered various reading tools, had email notification and commenting ability for readers, had an option for thesis abstracts and was installed locally. However, since there is limited support it requires a moderate computer knowledge/skills and effort in order to set up. Overall, it is an excellent editorial platform and a convenient solution for journals with a low budget or journals that do not want to spend their resources on commercial platforms or simply support the idea of open source software.


Author(s):  
Harijanto Pangestu

Visual modeling softwares are numerously available based on both open source and proprietary. However, the softwares are not easy to use and tools available are so confusing for users. Therefore, the evaluation model is needed to choose the proper software. The purpose of this study is to create a model to evaluate the visual modeling software from the user interface and usability. Studied softwares are open source-based because they can be obtained easily for free. The softwares are Umleditor, Umlpad, Violet UML editor, ArgoUML, HE, StarUML, UMLet, Winbrello. This evaluation model is also able to evaluate other softwares. This evaluation uses DECIDE framework which is a guiding framework for evaluation. Evaluation approaches and techniques used are GOMS approach. The final results of this study is an evaluation model that provides software recommendations, namely UMLet 9.1 as well as one which has good usability, like effectiveness, safety, good utility, learnability, memorability, although for efficiency it gets the second place compared to DIA. 


Sign in / Sign up

Export Citation Format

Share Document