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Modeling the effects of salt concentration on aqueous and organic electrolytes

npj computational Materials 2023年第1期9卷 546-552页

作者： Stephanie c.c.van der Lubbe pieremanuele c.nepa Department of Materials Science and Engineering National University of Singapore9 Engineering Drive 1117575 SingaporeSingapore Department of chemical and Biomolecular Engineering National University of Singapore4 Engineering Drive 4117585 SingaporeSingapore Department of Electrical and computer Engineering and Texas center for Superconductivity University of HoustonHoustonTX 77204USA

Understanding the thermodynamic properties of electrolyte solutions is of vital importance for a myriad of physiological and technological *** mean activity coefficientγ±is associated with the deviation of an electrolyte solution from its ideal behavior and may be obtained by combining the Debye-Hückel(DH)and Born(B)***,the DH and B equations depend on the concentration and temperature-dependent static permittivity of the solutionεr(c,T)and the size of the solvated ions ri,whose experimental data is often not ***,we use a combination of molecular dynamics and density functional theory to predictεr(c,T)and ri,which enables us to apply the DH and B equations to any technologically relevant aqueous and nonaqueous electrolyte at any concentration and temperature of interest.

关键词： equations electrolyte apply

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Effect of exchange-correlation functionals on the estimation of migration barriers in battery materials

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npj computational Materials 2022年第1期8卷 1533-1545页

作者： Reshma Devi Baltej Singh pieremanuele c.nepa Gopalakrishnan Sai Gautam Department of Materials Engineering Indian Institute of ScienceBengaluruKarnatakaIndia Department of Materials Science and Engineering National University of SingaporeSingaporeSingapore Department of chemical and Biomolecular Engineering National University of SingaporeSingaporeSingapore

Facile ionic mobility within host frameworks is crucial to the design of high-energy-density batteries with high-power-densities,where the migration barrier(Em)is the governing ***,we assess the accuracy and computational performance of generalized gradient approximation(GGA),the strongly constrained and appropriately normed(ScAN),and their Hubbard U corrections,GGA+U and ScAN+U,within the density functional theory-nudged elastic band framework,in the prediction of Em as benchmarked against experimental ***,we observe ScAN to be more accurate than other frameworks,on average,albeit with higher computational costs and convergence difficulties,while GGA is a feasible choice for“quick”and“qualitative”Em ***,we quantify the sensitivity of Em with adding uniform background charge and/or the climbing image approximation in solid electrolytes,and the Hubbard U correction in *** findings will improve the quality of Em predictions which will enable identifying better materials for energy storage applications.

关键词： correction Hubbard approximation

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Strategies for fitting accurate machine-learned inter-atomic potentials for solid electrolytes

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Materials Futures 2023年第1期2卷 145-156页

作者： Juefan Wang Abhishek A Panchal pieremanuele c.nepa Department of Materials Science and Engineering National University of Singapore9 Engineering Drive 1117575Singapore Department of chemical and Biomolecular Engineering National University of Singapore4 Engineering Drive 4117585Singapore

Ion transport in materials is routinely probed through several experimental techniques,which introduce variability in reported ionic diffusivities and *** computational prediction of ionic diffusivities and conductivities helps in identifying good ionic conductors,and suitable solid electrolytes(SEs),thus establishing firm structure-property ***-learned potentials are an attractive strategy to extend the capabilities of accurate ab initio molecular dynamics(AIMD)to longer simulations for larger systems,enabling the study of ion transport at lower ***,machine-learned potentials being in their infancy,critical assessments of their predicting capabilities are ***,we identified the main factors controlling the quality of a machine-learning potential based on the moment tensor potential formulation,when applied to the properties of ion transport in ionic conductors,such as *** results underline the importance of high-quality and diverse training sets required to fit moment tensor *** highlight the importance of considering intrinsic defects which may occur in *** demonstrate the limitations posed by short-timescale and high-temperature AIMD simulations to predict the room-temperature properties of materials.

关键词： solid electrolytes solid-state batteries lithium-ion batteries ionic conductors machine-learning potentials molecular dynamics density functional theory

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Designing interfaces in energy materials applications with firstprinciples calculations

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npj computational Materials 2019年第1期5卷 990-1001页

作者： Keith T.Butler Gopalakrishnan Sai Gautam pieremanuele c.nepa SciML Scientific Computing DivisionRutherford Appleton LaboratoryOX110QX HarwellUK Department of Mechanical and Aerospace Engineering Princeton UniversityPrincetonNJ 08544USA Department of Materials Science and Engineering National University of SingaporeSingapore 117575Singapore

Materials for energy-related applications,which are crucial for a sustainable energy economy,rely on combining materials that form complex heterogenous ***,progress in computational materials science in describing complex interfaces is critical for improving the understanding and performance of energy ***,we present an in-depth review of the physical quantities regulating interfaces in batteries,photovoltaics,and photocatalysts,that are accessible from modern electronic structure methods,with a focus on density functional theory *** each energy application,we highlight unique approaches that have been developed to calculate interfacial properties and explore the possibility of applying some of these approaches across disciplines,leading to a unified overview of interface ***,we identify a set of challenges for further improving the theoretical description of interfaces in energy devices.

关键词： energy interfacial unified

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