Modeling Electrochemical Energy Storage at the Atomic Scale

Description

The series Topics in Current Chemistry Collections presents critical reviews from the journal Topics in Current Chemistry organized in topical volumes. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science. The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientific audience. Each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years are presented using selected examples to illustrate the principles discussed. The coverage is not intended to be an exhaustive summary of the field or include large quantities of data, but should rather be conceptual, concentrating on the methodological thinking that will allow the non-specialist reader to understand the information presented. Contributions also offer an outlook on potential future developments in the field. The chapters “Assessment of Simple Models for Molecular Simulation of Ethylene Carbonate and Propylene Carbonate as Solvents for Electrolyte Solutions” and “Elucidating Solvation Structures for Rational Design of Multivalent Electrolytes—A Review” are available open access under a CC BY 4.0 License via link.springer.com. Front Matter ....Pages i-viii Fundamental Challenges for Modeling Electrochemical Energy Storage Systems at the Atomic Scale (Axel Groß)....Pages 1-22 Interfaces and Materials in Lithium Ion Batteries: Challenges for Theoretical Electrochemistry (Johannes Kasnatscheew, Ralf Wagner, Martin Winter, Isidora Cekic-Laskovic)....Pages 23-51 Assessment of Simple Models for Molecular Simulation of Ethylene Carbonate and Propylene Carbonate as Solvents for Electrolyte Solutions (Mangesh I. Chaudhari, Ajay Muralidharan, Lawrence R. Pratt, Susan B. Rempe)....Pages 53-77 Elucidating Solvation Structures for Rational Design of Multivalent Electrolytes—A Review (Nav Nidhi Rajput, Trevor J. Seguin, Brandon M. Wood, Xiaohui Qu, Kristin A. Persson)....Pages 79-124 Towards Synergistic Electrode–Electrolyte Design Principles for Nonaqueous Li–O2 batteries (Abhishek Khetan, Dilip Krishnamurthy, Venkatasubramanian Viswanathan)....Pages 125-145