Digitalization in Thermodynamics

Forte, Esther; Jirasek, Fabian; Bortz, Michael; Burger, Jakob; Vrabec, Jadran; Hasse, Hans

doi:10.1002/cite.201800056

Cited by 17 publications

(20 citation statements)

References 97 publications

(129 reference statements)

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“…In general, an obtained simulation result of a given observable x sim will not agree with the true model value x mod . 28 Like in experiments in the laboratory, also in computer experiments errors occur [29][30][31][32][33] that can cause deviations between the exact true value x mod and the value observed in the simulation x sim . Both stochastic and systematic errors are usually present to some extent in computer experiments.…”

Section: Introductionmentioning

confidence: 99%

Thermophysical Properties of the Lennard-Jones Fluid: Database and Data Assessment

Stephan

Thol

Vrabec

et al. 2019

J. Chem. Inf. Model.

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134

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Literature data on thermophysical properties of the Lennard-Jones fluid, which were sampled with Molecular Dynamics and Monte Carlo simulations, were reviewed and assessed. The literature data was complemented by simulation data from the present work that was taken in regions in which previously only sparse data was available. Data on homogeneous state points (for given temperature T and density ρ: pressure p, thermal expansion coefficient α, isothermal compressibility β, thermal pressure coefficient γ, internal energy u, isochoric heat capacity c v , isobaric heat capacity c p , Grüneisen coefficient Γ, Joule-Thomson coefficient µ JT , speed of sound w, Helmholtz energy a, chemical potential µ, surface tension γ) was considered as well as data on the vapor-liquid equilibrium (for given T : vapor pressure p s , saturated liquid and vapor densities ρ and ρ , enthalpy of vaporization ∆h v). The entire set of available data, which contains about 35,000 data points, was digitalized and included in a database, which is made available in the electronic supplementary material of this paper. Different consistency tests were applied to assess the accuracy and precision of the data. The data on homogeneous states were evaluated point-wise using data from their respective 1 vicinity and equations of state. Approximately 5% of all homogeneous bulk data were discarded as outliers. The vapor-liquid equilibrium data were assessed by tests based on the compressibility factor, the Clausius-Clapeyron equation, and by an outlier test. Seven particularly reliable vapor-liquid equilibrium data sets were identified. The mutual agreement of these data sets is approximately ±1% for the vapor pressure, ±0.2% for the saturated liquid density, ±1% for the saturated vapor density, and ±0.75% for the enthalpy of vaporizationexcluding the region close to the critical point.

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Section: Introductionmentioning

confidence: 99%

Thermophysical Properties of the Lennard-Jones Fluid: Database and Data Assessment

Stephan

Thol

Vrabec

et al. 2019

J. Chem. Inf. Model.

Self Cite

134

139

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“…2 taking the example of EngMeta. The specificity of the categories is in ascending order (1)(2)(3)(4), which is also shown in Fig. 1.2.…”

Section: Semantic Assets and Metadata Categoriesmentioning

confidence: 69%

“…Process-and domain-specific information is relatively easy to extract automatically for computational engineering applications, since it is available in output, job (input) and log files of simulation codes. 1 Descriptive information is hardly extractable, since it describes the research from a higher level and makes human interaction necessary.…”

Section: Semantic Assets and Metadata Categoriesmentioning

confidence: 99%

Introduction

Horsch

Chiacchiera

Cavalcanti

et al. 2021

SpringerBriefs in Applied Sciences and Technology

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Digitalization is one of the driving forces of technological and social progress today. In the engineering sciences, in combination with a great variety of quantitatively reliable modelling and simulation approaches, it supports the development known as industry 4.0 by contributing to virtual manufacturing through cyber-physical systems. This is the main topic of this book, where the focus will be on the interoperability aspects of findable, accessible, interoperable, and reusable (FAIR) data management, and the practical implementation on digital platforms and data infrastructures for materials modelling.

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“…33,34 Within the CRC 926 project, Hasse and collaborators introduced the OMEB concept for domain-specific processingmorphology-property relationships, 35 facilitating an approach that can be employed to connect molecular and phenomenological modelling to decision support by multicriteria optimization, [36][37][38] translating problems of industrial end users to solutions based on quantita-tively reliable modelling and simulation. 29,39,40 Recent works by Hasse and Lenhard address the philosophy of modelling, formulating an engineering-oriented perspective on the role of computational methods. 41,42 These contributions have advanced data technology in materials modelling and created opportunities to address further challenges, some of which will be discussed in the present work.…”

Section: Introductionmentioning

confidence: 99%

Semantic Interoperability and Characterization of Data Provenance in Computational Molecular Engineering

et al. 2019

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By introducing a common representational system for metadata that describe the employed simulation workflows, diverse sources of data and platforms in computational molecular engineering, such as workflow management systems, can become interoperable at the semantic level. To achieve semantic interoperability, the present work introduces two ontologies that provide a formal specification of the entities occurring in a simulation workflow and the relations between them: The software ontology VISO is developed to represent software packages and their features, and OSMO, an ontology for simulation, modelling, and optimization, is introduced on the basis of MODA, a previously developed semi-intuitive graph notation for workflows in materials modelling. As a proof of concept, OSMO is employed to describe a leading-edge application scenario of the TaLPas workflow management system.

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Digitalization in Thermodynamics

Cited by 17 publications

References 97 publications

Thermophysical Properties of the Lennard-Jones Fluid: Database and Data Assessment

Thermophysical Properties of the Lennard-Jones Fluid: Database and Data Assessment

Introduction

Semantic Interoperability and Characterization of Data Provenance in Computational Molecular Engineering

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