Add to ORKGWe present the first density functional theory (DFT) molecular dynamics (MD) study of metal-molten-salt solutions using the isobaric-isothermal (NpT) ensemble. We study solutions of excess sodium in molten sodium chloride of concentrations ranging from 0 to 11 % Na. We use the Widom particle insertion method to calculate the chemical potential of sodium across this concentration range, and find the solubility limit to be between 3 to 6%, in excellent agreement with the experimental solubility limit. We use the same particle insertion method to calculate the standard reduction potential of sodium in molten sodium chloride as 3.9 ± 0.6 V, in good agreement with the experimental value of 3.18 V. We demonstrate the robustness of our DFT-MD part...
The structure and transport properties of electrolyte solutions of 1,2-dimethoxyethane (DME) having ...
In this paper we compare recent results obtained by means of molecular dynamics computer simulations...
We study the equation of state of sodium using the molecular dy- ",, namics technique whereby t...
We present the first density functional theory (DFT) molecular dynamics (MD) study of metal-molten-s...
The method of ab initio molecular dynamics, based on finite-temperature density-functional theory, i...
The method of ab initio molecular dynamics, based on finite-temperature density-functional theory, i...
The optimal salt concentration used in metal-ion energy storage devices has long focused heavily on ...
Conductivity of molten alkali metal chlorides is the foundation of molten-salt electrolysis process....
We describe a calculation of the electrical conductivity in ab initio simulations of liquid sodium, ...
The pyroprocess is used to separate and extract metals from a complex mixture in an electrorefiner, ...
We present the implementation of a hybrid continuum-atomistic model for including the effects of a s...
Molten salts are crucial materials in energy applications, such as batteries, thermal energy storage...
Structural, thermodynamic and transport properties have been calculated in concentrated non-aqueous ...
Improvement of the industrial electrolytic process for aluminum production necessitates a thorough u...
International audienceImprovement of the industrial electrolytic process for aluminum production nec...
The structure and transport properties of electrolyte solutions of 1,2-dimethoxyethane (DME) having ...
In this paper we compare recent results obtained by means of molecular dynamics computer simulations...
We study the equation of state of sodium using the molecular dy- ",, namics technique whereby t...
We present the first density functional theory (DFT) molecular dynamics (MD) study of metal-molten-s...
The method of ab initio molecular dynamics, based on finite-temperature density-functional theory, i...
The method of ab initio molecular dynamics, based on finite-temperature density-functional theory, i...
The optimal salt concentration used in metal-ion energy storage devices has long focused heavily on ...
Conductivity of molten alkali metal chlorides is the foundation of molten-salt electrolysis process....
We describe a calculation of the electrical conductivity in ab initio simulations of liquid sodium, ...
The pyroprocess is used to separate and extract metals from a complex mixture in an electrorefiner, ...
We present the implementation of a hybrid continuum-atomistic model for including the effects of a s...
Molten salts are crucial materials in energy applications, such as batteries, thermal energy storage...
Structural, thermodynamic and transport properties have been calculated in concentrated non-aqueous ...
Improvement of the industrial electrolytic process for aluminum production necessitates a thorough u...
International audienceImprovement of the industrial electrolytic process for aluminum production nec...
The structure and transport properties of electrolyte solutions of 1,2-dimethoxyethane (DME) having ...
In this paper we compare recent results obtained by means of molecular dynamics computer simulations...
We study the equation of state of sodium using the molecular dy- ",, namics technique whereby t...