Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Computational methods to simulate molten salt thermophysical properties.

ABSTRACT: Molten salts are important thermal conductors used in molten salt reactors and solar applications. To use molten salts safely, accurate knowledge of their thermophysical properties is necessary. However, it is experimentally challenging to measure these properties and a comprehensive evaluation of the full chemical space is unfeasible. Computational methods provide an alternative route to access these properties. Here, we summarize the developments in methods over the last 70 years and cluster them into three relevant eras. We review the main advances and limitations of each era and conclude with an optimistic perspective for the next decade, which will likely be dominated by emerging machine learning techniques. This article is aimed to help researchers in peripheral scientific domains understand the current challenges of molten salt simulation and identify opportunities to contribute.

SUBMITTER: Porter T

PROVIDER: S-EPMC9814384 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Computational methods to simulate molten salt thermophysical properties.

Porter Talmage T Vaka Michael M MM Steenblik Parker P Della Corte Dennis D

Communications chemistry 20220602 1

Molten salts are important thermal conductors used in molten salt reactors and solar applications. To use molten salts safely, accurate knowledge of their thermophysical properties is necessary. However, it is experimentally challenging to measure these properties and a comprehensive evaluation of the full chemical space is unfeasible. Computational methods provide an alternative route to access these properties. Here, we summarize the developments in methods over the last 70 years and cluster t ...[more]

PMID: 36697757

Similar Datasets

Modeling thermophysical properties of glasses.

Project description:Metal oxide glasses are important in various industries because their properties can be tailored to meet application-specific requirements. However, there are few rigorous modeling tools for predicting thermomechanical properties of these materials with acceptable accuracy and speed, yet these properties can play a critical role in material design. In this article, a general multi-scale modeling framework based on Monte Carlo simulation and a cubic equation of state for predicting thermomechanical properties is presented. There are two novel and fundamental aspects of this work: (1) characterization of glass transition and softening temperatures as adjacent saddle points on the heat capacity versus temperature curve, and (2) a new moving boundary equation of state that accounts for structure and 'soft' repulsion. In addition, modeling capabilities are demonstrated by comparing thermomechanical properties of a pure B2O3 glass and PbO-B2O3 glass predicted by the equation of state to experimental data. Finally, this work provides a rigorous approach to estimating thermophysical properties for the purpose of guiding experimental work directed at tailoring thermomechanical properties of glasses to fit applications.

| S-EPMC9849270 | biostudies-literature

Integrated High-Throughput and Machine Learning Methods to Accelerate Discovery of Molten Salt Corrosion-Resistant Alloys.

Project description:Insufficient availability of molten salt corrosion-resistant alloys severely limits the fruition of a variety of promising molten salt technologies that could otherwise have significant societal impacts. To accelerate alloy development for molten salt applications and develop fundamental understanding of corrosion in these environments, here an integrated approach is presented using a set of high-throughput (HTP) alloy synthesis, corrosion testing, and modeling coupled with automated characterization and machine learning. By using this approach, a broad range of CrFeMnNi alloys are evaluated for their corrosion resistances in molten salt simultaneously demonstrating that corrosion-resistant alloy development can be accelerated by 2 to 3 orders of magnitude. Based on the obtained results, a sacrificial protection mechanism is unveiled in the corrosion of CrFeMnNi alloys in molten salts which can be applied to protect the less unstable elements in the alloy from being depleted, and provided new insights on the design of high-temperature molten salt corrosion-resistant alloys.

| S-EPMC9284150 | biostudies-literature

A new solvent system: Hydrothermal molten salt.

Project description:This work proposes a new solvent system composed of a molten salt in pressurized water, so-called hydrothermal molten salt (HyMoS). This system changes the paradigm of the solubility of inorganics in supercritical water. Using as an example NaOH, a low melting temperature salt, we show the possibility to precipitate it at a temperature above its melting one, leading to the instantaneous formation of the HyMoS. The molten salt is then capable of dissolving a large amount of inorganic salt, as exemplified with Na2SO4. This solvent system opens innovative ways with a potential to impact applications in many fields including materials synthesis, biomass conversion, recycling, green chemistry, catalysis, sustainable manufacturing and others. Beyond the impact on the hydrothermal community, this work also offers previously unexplored opportunities for the molten salt field with access to flow chemistry and insights regarding salt precipitation mechanism.

| S-EPMC7182414 | biostudies-literature

Molten Salt-Assisted Synthesis of Titanium Nitride.

Project description:Titanium nitride is an exciting plasmonic material, with optical properties similar to gold. However, synthesizing TiN nanocrystals is highly challenging and typically requires solid-state reactions at very high temperatures (800-1000°C). Here, the synthesis of TiN nanocrystals is achieved at temperatures as low as 350°C, in just 1 h. The strategy comprises molten salt, Mg as reductant and Ca3N2 as nitride source. This brings TiN from the realm of solid-state chemistry into the field of solution-based synthesis in regular, borosilicate glassware.

| S-EPMC11671857 | biostudies-literature

Electrochemical properties of a lithium-impregnated metal foam anode (LIMFA FeCrAl) for molten salt thermal batteries.

Project description:Although numerous cathode materials with excellent properties have been developed for use in molten salt thermal batteries, similar progress is yet to be made with anode materials. Herein, a high-performance lithium-impregnated metal foam anode (LIMFA) is fabricated by impregnating molten lithium into a gold-coated iron-chrome-aluminium (FeCrAl) foam at 400 °C. A test cell employing the LIMFA FeCrAl anode exhibited a specific capacity of 2627 As g-1. For comparison, a cell with a conventional Li(Si) anode was also discharged, demonstrating a specific capacity of 982 As g-1. This significant improvement in performance can be attributed to the large amount (18 wt%) of lithium incorporated into the FeCrAl foam and the ability of the FeCrAl foam to absorb and immobilize molten lithium without adopting a cup system. For thermal batteries without a cup, the LIMFA FeCrAl provides the highest-reported specific capacity and a flat discharge voltage curve of molten lithium. After cell discharge, the FeCrAl foam exhibited no lithium leakage, surface damage, or structural collapse. Given these advantageous properties, in addition to its high specific capacity, LIMFA FeCrAl is expected to aid the development of thermal batteries with enhanced performance.

| S-EPMC8927342 | biostudies-literature

Polymorphism and thermophysical properties of L- and DL-menthol.

Project description:The thermodynamic properties, phase behavior, and kinetics of polymorphic transformations of racemic (DL-) and enantiopure (L-) menthol were studied using a combination of advanced experimental techniques, including static vapor pressure measurements, adiabatic calorimetry, Tian-Calvet calorimetry, differential scanning calorimetry (DSC), and variable-temperature X-ray powder diffraction. Several concomitant polymorphs (α, β, γ, and δ forms) were observed and studied. A continuous transformation to the stable α form was detected by DSC and monitored in detail using X-ray powder diffraction. A long-term coexistence of the stable crystalline form with the liquid phase was observed. The vapor pressure measurements of both compounds were performed using two static apparatus over a temperature range from 274 K to 363 K. Condensed-phase heat capacities were measured by adiabatic and Tian-Calvet calorimetry in the wide temperature interval from 5 K to 368 K. Experimental data of L- and DL-menthol are compared mutually as well as with available literature results. The thermodynamic functions of crystalline and liquid L-menthol between 0 K and 370 K were calculated from the calorimetric results. The thermodynamic properties in the ideal-gas state were obtained by combining statistical thermodynamics and quantum chemical calculations based on a thorough conformational analysis. Calculated ideal-gas heat capacities and experimental data on vapor pressure and condensed-phase heat capacity were treated simultaneously to obtain a consistent thermodynamic description. Based on the obtained results, the phase diagrams of L-menthol and DL-menthol were suggested.

| S-EPMC7067000 | biostudies-literature

Design and operation of a molten salt electrochemical cell.

Project description:Molten salts such as 2LiF-BeF2 (FLiBe) have been proposed as coolants for advanced nuclear fission and fusion reactors. Critical to the design, licensing and operation of these reactors is characterization and understanding of the chemical behavior and mass transport of activation and fission products, corrosion products, and other solutes in the coolant. Electrochemical techniques are a powerful suite of tools for probing these phenomena. The design of an experimental cell for molten salt electrochemistry is described herein. As a demonstration of this design, details of the experimental methods used to conduct electrochemical experiments with molten FLiBe with addition of LiH are provided. Decommissioning of the cell is considered from the point of view of decontamination and waste generated. Main features of the cell include:•Suitable for operation up to 800 °C; suitable for operation inside and outside of a glovebox.•Enables sweep gas, gas sampling and analysis; enables addition of solid and liquid materials during operation.•Supports a variety of electrode materials and arrangements.

| S-EPMC8892162 | biostudies-literature

Water-dispersible Ti3C2Tz MXene nanosheets by molten salt etching.

Project description:Molten-salt etching of Ti3AlC2 MAX phase offers a promising route to produce 2D Ti3C2Tz (MXene) nanosheets without hazardous HF. However, molten-salt etching results in MXene clays that are not water dispersible, thus preventing further processing. This occurs because molten-salt etching results in a lack of -OH terminal groups rendering the MXene clay hydrophobic. Here, we demonstrate a method that produces water-dispersible Ti3C2Tz nanosheets using molten salt (SnF2) to etch. In molten salt etching, SnF2 diffuses between the layers to form AlF3 and Sn as byproducts, separating the layers. The stable, aqueous Ti3C2Tz dispersion yields a ζ potential of -31.7 mV, because of -OH terminal groups introduced by KOH washing. X-ray diffraction and electron microscopy confirm the formation of Ti3C2Tz etched clay with substantial d-spacing as compared with clay etched with HF. This work is the first to use molten salt etching to successfully prepare colloidally stable aqueous dispersions of Ti3C2Tz nanosheets.

| S-EPMC8607195 | biostudies-literature

Grid-based computational methods for the design of constraint-based parsimonious chemical reaction networks to simulate metabolite production: GridProd.

Project description:BackgroundConstraint-based metabolic flux analysis of knockout strategies is an efficient method to simulate the production of useful metabolites in microbes. Owing to the recent development of technologies for artificial DNA synthesis, it may become important in the near future to mathematically design minimum metabolic networks to simulate metabolite production.ResultsWe have developed a computational method where parsimonious metabolic flux distribution is computed for designated constraints on growth and production rates which are represented by grids. When the growth rate of this obtained parsimonious metabolic network is maximized, higher production rates compared to those noted using existing methods are observed for many target metabolites. The set of reactions used in this parsimonious flux distribution consists of reactions included in the original genome scale model iAF1260. The computational experiments show that the grid size affects the obtained production rates. Under the conditions that the growth rate is maximized and the minimum cases of flux variability analysis are considered, the developed method produced more than 90% of metabolites, while the existing methods produced less than 50%. Mathematical explanations using examples are provided to demonstrate potential reasons for the ability of the proposed algorithm to identify design strategies that the existing methods could not identify.ConclusionWe developed an efficient method for computing the design of minimum metabolic networks by using constraint-based flux balance analysis to simulate the production of useful metabolites. The source code is freely available, and is implemented in MATLAB and COBRA toolbox.

| S-EPMC6137756 | biostudies-literature

Thermophysical Properties of Alkanone + Aromatic Amine Mixtures at Varying Temperatures.

Project description:In the present investigation, an attempt has been made to evaluate internal pressure (Pi) , energy (ΔEvap) , and enthalpy of vaporization (ΔHvap) along with excess entropy (SE) and excess isothermal compressibility (βTE) for binary solutions of alkanones (2-propanone, 2-butanone, and 2-heptanone) and aromatic amines (aniline, N-methylaniline, and pyridine) at 293.15, 298.15, and 303.15 K, respectively. The cohesive energy density (CED) and solubility parameter (δ) are studied to understand the strength of molecular interactions. The coefficient of thermal expansion (α) and isothermal compressibility (βT) have also been investigated using empirical equations and have been employed to understand the molecular interactions. All the evaluated properties have been used to understand the nature and extent of intermolecular interactions taking place. The observed trends in the properties and their variations have been discussed in terms of varying chain lengths of the alkyl group and the hydrogen bonding capability of the components. The findings show that the extent of interactions follows an order: aniline > NMA > pyridine, keeping the alkanone constant at all the temperatures under study.

| S-EPMC9204321 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data