THEREDA – Thermodynamic Reference Database [PDF]
Safety of Nuclear Waste Disposal, 2021 Abstract. Part of the process to ensure the safety of radioactive waste disposal is the predictive modeling of the solubility of all relevant toxic components in a complex aqueous solution. To ensure the reliability of thermodynamic equilibrium modeling as well as to facilitate the comparison of such calculations done by different institutions, it is ...
Xavier Gaona +2 more
exaly +10 more sources
THEREDA – Thermodynamic Reference Database
Safety of Nuclear Waste Disposal, 2023 Abstract. Part of the process to ensure the safety of radioactive waste disposal is the predictive modeling of the solubility of all relevant toxic components in a complex aqueous solution. To ensure the reliability of thermodynamic equilibrium modeling and to facilitate the comparison of such calculations done by different institutions, it is ...
Holger Seher +2 more
exaly +4 more sources
Conformational dynamics and binding free energy analyses unveil a stable flavonoid inhibitor of dengue virus NS5 polymerase [PDF]
Scientific ReportsThe persistent global spread of dengue virus (DENV) necessitates the identification of novel antiviral therapeutics. The RNA-dependent RNA polymerase (RdRp) domain of the non-structural protein 5 (NS5) is a validated target for therapy due to its ...
Isra M. Alsaady +5 more
doaj +2 more sources
In silico identification of potential inhibitors of Mycobacterium tuberculosis MmpS5L5 from the ReFRAME database: a structure-based virtual screening, molecular docking and molecular dynamics approach [PDF]
Frontiers in Cellular and Infection MicrobiologyIntroductionTuberculosis (TB), caused by Mycobacterium tuberculosis (Mtb), is the leading infectious cause of death globally, disproportionately impacting low- and medium-income countries (LMICs).
Caroline Maina +2 more
doaj +2 more sources
Applied GeochemistryThe Thermodynamic Reference Database (THEREDA) is designed for geochemical calculations in the context of repositories for radioactive waste under high-saline conditions. For this purpose, it adopts the Pitzer ion-interaction approach. THEREDA is currently the only database worldwide that allows comprehensive polythermal calculations (up to at least ...
Helge C. Moog +13 more
exaly +2 more sources
Extension of the AIOMFAC model by iodine and carbonate species: applications for aerosol acidity and cloud droplet activation [PDF]
Atmospheric Chemistry and Physics, 2022 Iodine and carbonate species are important components in marine and dust aerosols, respectively. The non-ideal interactions between these species and other inorganic and organic compounds within aqueous particle phases affect hygroscopicity, acidity, and
H. Yin +8 more
doaj +1 more source
Thermoeconomic Analysis of Organic Rankine Cycle From Napier Grass Biomass
Acta Technologica Agriculturae, 2023 The organic Rankine cycle (ORC) power plant is derived from a centrifugal chiller air conditioning system as an alternative to a diesel replacement modular power plant due to its low cost compared to ORC’s manufacture.
Permana Diki Ismail +2 more
doaj +1 more source
Improved AIOMFAC model parameterisation of the temperature dependence of activity coefficients for aqueous organic mixtures [PDF]
Atmospheric Chemistry and Physics, 2015 This study presents a new, improved parameterisation of the temperature dependence of activity coefficients in the AIOMFAC (Aerosol Inorganic–Organic Mixtures Functional groups Activity Coefficients) model applicable for aqueous as well as water ...
G. Ganbavale +3 more
doaj +1 more source
Thermodynamic Database for Mg Alloys—Progress in Multicomponent Modeling
Metals, 2012 Progress in systematic development of a thermodynamic database for Mg alloys with 21 components is reported. Models for multicomponent alloys are built in a methodical approach from quantitative descriptions of unary, binary and ternary subsystems. For a
Joachim Gröbner, Rainer Schmid-Fetzer
doaj +1 more source
Possibilities of cloud educational technologies in the study of physical chemistry
CTE Workshop Proceedings, 2013 Opening of Mathcad Calculation Server (MCS) (http://www.vpu.ru/mas) at the Moscow Power Engineering Institute made it possible to create and implement an interactive reference book of physico-chemical quantities and thermodynamic database (http://twt ...
D. G. Naryshkin
doaj +1 more source