Molten Salt Material - Revision history

Chengxili: Undo revision 197 by Chengxili (talk)

2021-06-17T15:26:07Z

Undo revision 197 by Chengxili (talk)

Chengxili: Undo revision 196 by Chengxili (talk)

2021-06-17T15:25:25Z

Undo revision 196 by Chengxili (talk)

Chengxili: /* Results */

2021-06-17T15:24:31Z

‎Results

Chengxili: /* Background */

2021-06-17T15:24:08Z

‎Background

Pange at 02:56, 10 July 2020

2020-07-10T02:56:17Z

Pange at 02:47, 10 July 2020

2020-07-10T02:47:57Z

Pange: /* Results */

2020-07-10T02:46:27Z

‎Results

Pange: /* Results */

2020-07-10T02:45:40Z

‎Results

Pange: /* Results */

2020-07-10T02:37:34Z

‎Results

Pange: /* Results */

2020-07-10T02:37:05Z

‎Results

@@ Line 3: / Line 3: @@
 === Results ===
-In this work, we use high-throughput molecular dynamics (HT-MD) to compute thermophysical properties and microstructure information of molten halide salts in an exhaustive manner. Thirty MXn systems are simulated in total. Of which cations cover majority of group I and II and minority of transition metal elements, lanthanides and actinicles while anions cover majority of halogen (see Fig. 1 (https://github.com/pangchq/Molten-Salt-Simulation-Toolkit/raw/master/Fig.1.jpg)
+In this work, we use high-throughput molecular dynamics (HT-MD) to compute thermophysical properties and glean microstructural information about thirty MXn systems of pure molten halide salts exhaustively. These systems include most cations from groups I, II, as well as parts of transition metal elements in lanthanides, and anions from group Ⅶ  in the periodic table. Thermophysical properties of these systems, including constant pressure specific heat capacity, density, thermal expansion coefficient, self-diffusion coefficient, viscosity, and microstructure information, which comprises partial radial distribution function and coordination curve under an atmospheric pressure condition, are obtained under a range of temperatures by simulation. These calculations are automated by our own codes called Molten Salt Simulation Toolkit (MSST), developed in the National Supercomputer Center, Guangzhou. Building upon Tianhe-2 high-performance computing (HPC) clusters, MSST can automatically handle input/output processing of CP2K molecular dynamics and manage job submission to cluster queues. Fig. 2 shows the workflow used to implement the HT-MD. (https://raw.githubusercontent.com/pangchq/Molten-Salt-Simulation-Toolkit/master/Fig.2.jpg)
-). Thermophysical properties (~2,500) including constant pressure specific heat capacity, density, thermal expansion coefficient, self-diffusion coefficient, and viscosity as well as microstructure information including partial radial distribution function and coordination curve under atmospheric pressure condition are obtained with respect to different temperature. These calculations are automated using our own code, Molten Salt Simulation Toolkit (MSST), developed at the National Supercomputer Center in Guangzhou. MSST is built upon Tianhe-2 high-performance computing (HPC) clusters and can automatically handle input/output processing of CP2K molecular dynamics and manage job submission to cluster queues. Fig. 2 shows the workflow used to implement the HT-MD. (https://raw.githubusercontent.com/pangchq/Molten-Salt-Simulation-Toolkit/master/Fig.2.jpg)
 === Conclusions ===

@@ Line 3: / Line 3: @@
 === Results ===
-In this work, we use high-throughput molecular dynamics (HT-MD) to compute thermophysical properties and glean microstructural information about thirty MXn systems of pure molten halide salts exhaustively. These systems include most cations from groups I, II, as well as parts of transition metal elements in lanthanides, and anions from group Ⅶ  in the periodic table. Thermophysical properties of these systems, including constant pressure specific heat capacity, density, thermal expansion coefficient, self-diffusion coefficient, viscosity, and microstructure information, which comprises partial radial distribution function and coordination curve under an atmospheric pressure condition, are obtained under a range of temperatures by simulation. These calculations are automated by our own codes called Molten Salt Simulation Toolkit (MSST), developed in the National Supercomputer Center, Guangzhou. Building upon Tianhe-2 high-performance computing (HPC) clusters, MSST can automatically handle input/output processing of CP2K molecular dynamics and manage job submission to cluster queues. Fig. 2 shows the workflow used to implement the HT-MD.(https://raw.githubusercontent.com/pangchq/Molten-Salt-Simulation-Toolkit/master/Fig.2.jpg)
+In this work, we use high-throughput molecular dynamics (HT-MD) to compute thermophysical properties and microstructure information of molten halide salts in an exhaustive manner. Thirty MXn systems are simulated in total. Of which cations cover majority of group I and II and minority of transition metal elements, lanthanides and actinicles while anions cover majority of halogen (see Fig. 1 (https://github.com/pangchq/Molten-Salt-Simulation-Toolkit/raw/master/Fig.1.jpg)
 === Conclusions ===

@@ Line 3: / Line 3: @@
 === Results ===
-In this work, we use high-throughput molecular dynamics (HT-MD) to compute thermophysical properties and microstructure information of molten halide salts in an exhaustive manner. Thirty MXn systems are simulated in total. Of which cations cover majority of group I and II and minority of transition metal elements, lanthanides and actinicles while anions cover majority of halogen (see Fig. 1 (https://github.com/pangchq/Molten-Salt-Simulation-Toolkit/raw/master/Fig.1.jpg)
+In this work, we use high-throughput molecular dynamics (HT-MD) to compute thermophysical properties and glean microstructural information about thirty MXn systems of pure molten halide salts exhaustively. These systems include most cations from groups I, II, as well as parts of transition metal elements in lanthanides, and anions from group Ⅶ  in the periodic table. Thermophysical properties of these systems, including constant pressure specific heat capacity, density, thermal expansion coefficient, self-diffusion coefficient, viscosity, and microstructure information, which comprises partial radial distribution function and coordination curve under an atmospheric pressure condition, are obtained under a range of temperatures by simulation. These calculations are automated by our own codes called Molten Salt Simulation Toolkit (MSST), developed in the National Supercomputer Center, Guangzhou. Building upon Tianhe-2 high-performance computing (HPC) clusters, MSST can automatically handle input/output processing of CP2K molecular dynamics and manage job submission to cluster queues. Fig. 2 shows the workflow used to implement the HT-MD.(https://raw.githubusercontent.com/pangchq/Molten-Salt-Simulation-Toolkit/master/Fig.2.jpg)
-). Thermophysical properties (~2,500) including constant pressure specific heat capacity, density, thermal expansion coefficient, self-diffusion coefficient, and viscosity as well as microstructure information including partial radial distribution function and coordination curve under atmospheric pressure condition are obtained with respect to different temperature. These calculations are automated using our own code, Molten Salt Simulation Toolkit (MSST), developed at the National Supercomputer Center in Guangzhou. MSST is built upon Tianhe-2 high-performance computing (HPC) clusters and can automatically handle input/output processing of CP2K molecular dynamics and manage job submission to cluster queues. Fig. 2 shows the workflow used to implement the HT-MD. (https://raw.githubusercontent.com/pangchq/Molten-Salt-Simulation-Toolkit/master/Fig.2.jpg)
 === Conclusions ===

@@ Line 1: / Line 1: @@
 === Background ===
-Molten salts are promising thermal energy storage（TES）materials. Thermophysical properties of molten halide salts closely related to device and system design should be determined accurately covering the entire operating temperature range. Although multi-components salts are actually used, structural and thermophysical properties of pure salts are essential for complementing the basic thermodynamic data and developing new type halide materials. Moreover, thermophysical properties of multi-components salts can be roughly estimated without any experiments by additive principle7 and other expirical methods8 where the corresponding properties of individual components are needed in case someone has no experimental conditions. Furthermore, in order to elucidate evolution law of thermophysical properties of molten halide salts with temperature, microstructures should be either measured or simulated. Unfortunately, to our best knowledge, some thermophysical properties are hard to measure by experiment so far. As an alternative, molecular simulations have been proposed and used to predict thermal and transport properties over the entire operating temperature range.
+Molten salts are promising thermal energy storage materials. The structures and thermophysical properties of pure molten halide salts are essential for complementing the basic thermodynamic data and developing new types of high-performance multi-component halide molten salts. Although the thermophysical properties of multi-components molten halide salts can be roughly estimated by additive principle and other empirical methods without any experiments, the corresponding properties of individual components are momentous in exploiting new compounds. Furthermore, microstructures of molten halide salts need to be simulated and measured to elucidate the evolution law of thermophysical properties under different temperatures. Unfortunately, people could not measure all the thermophysical properties by experiment so far. As an alternative, molecular simulations are proposed and used to predict thermophysical properties over the entire operating temperature range.
 === Results ===

@@ Line 3: / Line 3: @@
 === Results ===
-In this work, we use high-throughput molecular dynamics (HT-MD) to compute thermophysical properties and microstructure information of molten halide salts in an exhaustive manner. Thirty MXn systems are simulated in total. Of which cations cover majority of group I and II and minority of transition metal elements, lanthanides and actinicles while anions cover majority of halogen (see *Fig. 1* (https://github.com/pangchq/Molten-Salt-Simulation-Toolkit/raw/master/Fig.1.jpg)
+In this work, we use high-throughput molecular dynamics (HT-MD) to compute thermophysical properties and microstructure information of molten halide salts in an exhaustive manner. Thirty MXn systems are simulated in total. Of which cations cover majority of group I and II and minority of transition metal elements, lanthanides and actinicles while anions cover majority of halogen (see Fig. 1 (https://github.com/pangchq/Molten-Salt-Simulation-Toolkit/raw/master/Fig.1.jpg)
 ). Thermophysical properties (~2,500) including constant pressure specific heat capacity, density, thermal expansion coefficient, self-diffusion coefficient, and viscosity as well as microstructure information including partial radial distribution function and coordination curve under atmospheric pressure condition are obtained with respect to different temperature. These calculations are automated using our own code, Molten Salt Simulation Toolkit (MSST), developed at the National Supercomputer Center in Guangzhou. MSST is built upon Tianhe-2 high-performance computing (HPC) clusters and can automatically handle input/output processing of CP2K molecular dynamics and manage job submission to cluster queues. Fig. 2 shows the workflow used to implement the HT-MD. (https://raw.githubusercontent.com/pangchq/Molten-Salt-Simulation-Toolkit/master/Fig.2.jpg)
 === Conclusions ===

@@ Line 4: / Line 4: @@
 === Results===
 In this work, we use high-throughput molecular dynamics (HT-MD) to compute thermophysical properties and microstructure information of molten halide salts in an exhaustive manner. Thirty MXn systems are simulated in total. Of which cations cover majority of group I and II and minority of transition metal elements, lanthanides and actinicles while anions cover majority of halogen (see Fig. 1). Thermophysical properties (~2,500) including constant pressure specific heat capacity, density, thermal expansion coefficient, self-diffusion coefficient, and viscosity as well as microstructure information including partial radial distribution function and coordination curve under atmospheric pressure condition are obtained with respect to different temperature. These calculations are automated using our own code, Molten Salt Simulation Toolkit (MSST), developed at the National Supercomputer Center in Guangzhou. MSST is built upon Tianhe-2 high-performance computing (HPC) clusters and can automatically handle input/output processing of CP2K molecular dynamics and manage job submission to cluster queues. Fig. 2 shows the workflow used to implement the HT-MD.
-![image](https://github.com/pangchq/Molten-Salt-Simulation-Toolkit/raw/master/Fig.1.jpg)
+(https://github.com/pangchq/Molten-Salt-Simulation-Toolkit/raw/master/Fig.1.jpg)