Ronald Kam - Academia.edu (original) (raw)
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National Institute of Technology Karnataka,Surathkal
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Papers by Ronald Kam
Meeting abstracts, Jul 7, 2022
Journal of Open Source Software
The growing research focus on multi-principal element materials-spanning a variety of application... more The growing research focus on multi-principal element materials-spanning a variety of applications, such as electrochemical (Lun et al., 2020), structural (George et al., 2019), semiconductor, thermoelectric, magnetic, and superconducting (Gao et al., 2018) materials-necessitates the development of computational methodology capable of resolving details of atomic configuration and resulting thermodynamic properties. The cluster expansion (CE) method is a formal and effective way to construct functions of atomic configuration by coarse-graining materials properties, such as formation energies, in terms of species occupancy lattice models (Sanchez et al., 1984). The cluster expansion method coupled with Monte Carlo sampling (CE-MC) is an established and effective way to resolve atomic details underlying important thermodynamic properties (Van der Ven et al., 2018).
The formation of passivation films by interfacial reactions, though critical for applications ran... more The formation of passivation films by interfacial reactions, though critical for applications ranging from advanced alloys to electrochemical energy storage, is often poorly understood. In this work, we explore the formation of an exemplar passivation film, the solid−electrolyte interphase (SEI), which is responsible for stabilizing lithium-ion batteries. Using stochastic simulations based on quantum chemical calculations and data-driven chemical reaction networks, we directly model competition between SEI products at a mechanistic level for the first time. Our results recover the Peled-like separation of the SEI into inorganic and organic domains resulting from rich reactive competition without fitting parameters to experimental inputs. By conducting accelerated simulations at elevated temperature, we track SEI evolution, confirming the postulated reduction of lithium ethylene monocarbonate to dilithium ethylene monocarbonate and H 2. These findings furnish fundamental insights into the dynamics of SEI formation and illustrate a path forward toward a predictive understanding of electrochemical passivation.
The formation of passivation films by interfacial reactions, though critical for applications ran... more The formation of passivation films by interfacial reactions, though critical for applications ranging from advanced alloys to electrochemical energy storage, is often poorly understood. In this work, we explore the formation of an exemplar passivation film, the solid electrolyte interphase (SEI), which is responsible for stabilizing lithium-ion batteries. Using stochastic simulations based on quantum chemical calculations and data-driven chemical reaction networks, we directly model competition between SEI products at a mechanistic level for the first time. Our results recover the Peled-like separation of the SEI into inorganic and organic domains resulting from rich reactive competition without fitting parameters to experimental inputs. By conducting accelerated simulations at elevated temperature, we track SEI evolution, confirming the postulated reduction of lithium ethylene monocarbonate to dilithium ethylene monocarbonate and H2. These findings furnish fundamental insights into...
Meeting abstracts, Jul 7, 2022
Journal of Open Source Software
The growing research focus on multi-principal element materials-spanning a variety of application... more The growing research focus on multi-principal element materials-spanning a variety of applications, such as electrochemical (Lun et al., 2020), structural (George et al., 2019), semiconductor, thermoelectric, magnetic, and superconducting (Gao et al., 2018) materials-necessitates the development of computational methodology capable of resolving details of atomic configuration and resulting thermodynamic properties. The cluster expansion (CE) method is a formal and effective way to construct functions of atomic configuration by coarse-graining materials properties, such as formation energies, in terms of species occupancy lattice models (Sanchez et al., 1984). The cluster expansion method coupled with Monte Carlo sampling (CE-MC) is an established and effective way to resolve atomic details underlying important thermodynamic properties (Van der Ven et al., 2018).
The formation of passivation films by interfacial reactions, though critical for applications ran... more The formation of passivation films by interfacial reactions, though critical for applications ranging from advanced alloys to electrochemical energy storage, is often poorly understood. In this work, we explore the formation of an exemplar passivation film, the solid−electrolyte interphase (SEI), which is responsible for stabilizing lithium-ion batteries. Using stochastic simulations based on quantum chemical calculations and data-driven chemical reaction networks, we directly model competition between SEI products at a mechanistic level for the first time. Our results recover the Peled-like separation of the SEI into inorganic and organic domains resulting from rich reactive competition without fitting parameters to experimental inputs. By conducting accelerated simulations at elevated temperature, we track SEI evolution, confirming the postulated reduction of lithium ethylene monocarbonate to dilithium ethylene monocarbonate and H 2. These findings furnish fundamental insights into the dynamics of SEI formation and illustrate a path forward toward a predictive understanding of electrochemical passivation.
The formation of passivation films by interfacial reactions, though critical for applications ran... more The formation of passivation films by interfacial reactions, though critical for applications ranging from advanced alloys to electrochemical energy storage, is often poorly understood. In this work, we explore the formation of an exemplar passivation film, the solid electrolyte interphase (SEI), which is responsible for stabilizing lithium-ion batteries. Using stochastic simulations based on quantum chemical calculations and data-driven chemical reaction networks, we directly model competition between SEI products at a mechanistic level for the first time. Our results recover the Peled-like separation of the SEI into inorganic and organic domains resulting from rich reactive competition without fitting parameters to experimental inputs. By conducting accelerated simulations at elevated temperature, we track SEI evolution, confirming the postulated reduction of lithium ethylene monocarbonate to dilithium ethylene monocarbonate and H2. These findings furnish fundamental insights into...