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Computational Thermodynamics

A special issue of Entropy (ISSN 1099-4300). This special issue belongs to the section "Thermodynamics".

Deadline for manuscript submissions: closed (30 September 2022) | Viewed by 2289

Special Issue Editor


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Guest Editor
Institute of Ceramics, Refractories and Composite Materials,Technische Universität Bergakademie Freiberg, 09599 Freiberg, Germany
Interests: classical ceramic refractories; refractory metal composites; carbides including MAX phases; thermodynamics; interface reactions
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Special Issue Information

Dear Colleagues,

CALPHAD-based thermodynamic databases are being increasingly used in science and industry to study phase assemblages, phase transitions, and chemical reactions in multicomponent systems in equilibrium and non-equilibrium states. The next generation of databases can be used to calculate thermodynamics and thermophysical properties of materials beginning at temperatures of zero Kelvin.

The aim of this Special Issue is to encourage scholars to submit original research articles addressing one or more of the following topics: (1) Development of the next generation of CALPHAD-based thermodynamic databases; (2) estimation, modelling, and experimental determination of thermophysical properties of materials; (3) investigation of chemical reactions at interfaces and/or diffusion calculations, e.g., of metal melt/ceramic systems; (4) phase field modelling and calculations, e.g,. chemical thermodynamics or in combination with continuum mechanics; and (5) simulation of 3D printing processes in combination with chemical thermodynamics. Studies focusing on similar topics and multi-disciplinary works are welcome.

This Special Issue will present an overview of the actual developments in CALPHAD-based thermodynamic databases and it will show current trends of their applications.

Dr. Tilo Zienert
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Entropy is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2600 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • Thermophysical properties
  • Thermodynamic databases
  • Phase field modelling
  • Diffusion
  • Interface reactions
  • Experimental thermodynamics

Published Papers (1 paper)

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Research

13 pages, 3832 KiB  
Article
Preference Parameters for the Calculation of Thermal Conductivity by Multiparticle Collision Dynamics
by Ruijin Wang, Zhen Zhang, Long Li and Zefei Zhu
Entropy 2021, 23(10), 1325; https://doi.org/10.3390/e23101325 - 11 Oct 2021
Cited by 3 | Viewed by 1568
Abstract
Calculation of the thermal conductivity of nanofluids by molecular dynamics (MD) is very common. Regrettably, general MD can only be employed to simulate small systems due to the huge computation workload. Instead, the computation workload can be considerably reduced due to the coarse-grained [...] Read more.
Calculation of the thermal conductivity of nanofluids by molecular dynamics (MD) is very common. Regrettably, general MD can only be employed to simulate small systems due to the huge computation workload. Instead, the computation workload can be considerably reduced due to the coarse-grained fluid when multiparticle collision dynamics (MPCD) is employed. Hence, such a method can be utilized to simulate a larger system. However, the selection of relevant parameters of MPCD noticeably influences the calculation results. To this end, parameterization investigations for various bin sizes, number densities, time-steps, rotation angles and temperatures are carried out, and the influence of these parameters on the calculation of thermal conductivity are analyzed. Finally, the calculations of thermal conductivity for liquid argon, water and Cu-water nanofluid are performed, and the errors compared to the theoretical values are 3.4%, 1.5% and 1.2%, respectively. This proves that the method proposed in the present work for calculating the thermal conductivity of nanofluids is applicable. Full article
(This article belongs to the Special Issue Computational Thermodynamics)
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