publication . Article . Part of book or chapter of book . Other literature type . 2018

Assessment of Simple Models for Molecular Simulation of Ethylene Carbonate and Propylene Carbonate as Solvents for Electrolyte Solutions

Chaudhari, Mangesh I.; Muralidharan, Ajay; Pratt, Lawrence R.; Rempe, Susan B.;
Open Access
  • Published: 12 Feb 2018 Journal: Topics in Current Chemistry, volume 376 (issn: 2365-0869, eissn: 2364-8961, Copyright policy)
  • Publisher: Springer Science and Business Media LLC
Abstract
Progress in understanding liquid ethylene carbonate (EC) and propylene carbonate (PC) on the basis of molecular simulation, emphasizing simple models of interatomic forces, is reviewed. Results on the bulk liquids are examined from the perspective of anticipated applications to materials for electrical energy storage devices. Preliminary results on electrochemical double-layer capacitors based on carbon nanotube forests and on model solid-electrolyte interphase (SEI) layers of lithium ion batteries are considered as examples. The basic results discussed suggest that an empirically parameterized, non-polarizable force field can reproduce experimental structural, ...
Subjects
free text keywords: Force field (physics), Propylene carbonate, chemistry.chemical_compound, chemistry, van der Waals force, symbols.namesake, symbols, Thermodynamics, Partial charge, Electrolyte, Ethylene carbonate, Inorganic chemistry, Lithium, chemistry.chemical_element, Molecular dynamics, Review, Li-ion battery, Molecular dynamics simulations
Related Organizations
129 references, page 1 of 9

Schütter, C, Husch, T, Korth, M, Balducci, A. Toward new solvents for EDLCs: from computational screening to electrochemical validation. J Phys Chem C. 2015; 119: 13413-13424 [OpenAIRE]

Xu, K. Electrolytes and interphases in Li-Ion batteries and beyond. Chem Rev. 2014; 114: 11503-11618 [PubMed]

3.Berendsen HJC, Postma JPM, van Gunsteren WF, Hermans J (1981) In: Intermolecular Forces: Proceedings of the Fourteenth Jerusalem Symposium on Quantum Chemistry and Biochemistry Held in Jerusalem, Israel, April 13–16, 1981; Pullman, B., Ed.; Springer Netherlands: Dordrecht

4.Postma JPM (1985) MD of H2O. A molecular dynamics study of water. Ph.D. thesis, 1985; University of Groningen

Berendsen, HJC, Grigera, JR, Straatsma, TP. The missing term in effective pair potentials. J Phys Chem. 1987; 91: 6269-6271 [OpenAIRE]

Pohorille, A, Pratt, LR. Is water the universal solvent for life?. Orig Life Evol Biosph. 2012; 42: 405-409 [OpenAIRE] [PubMed]

Borodin, O. Polarizable force field development and molecular dynamics simulations of ionic liquids. J Phys Chem B. 2009; 113: 11463-11478 [PubMed]

8.Korth M (2014) In: Chem Modell; Royal Society of Chemistry: Cambridge, 2014; pp 57–87

Husch, T, Korth, M. How to estimate solid-electrolyte-interphase features when screening electrolyte materials. Phys Chem Chem Phys. 2015; 17: 1-10 [OpenAIRE]

Zhong, C, Hu, W. Electrolytes for electrochemical supercapacitors. 2016: 31-254

Korth, M. Large-scale virtual high-throughput screening for the identification of new battery electrolyte solvents: evaluation of electronic structure theory methods. Phys Chem Chem Phys. 2014; 16: 7919-7926 [OpenAIRE] [PubMed]

Husch, T, Yilmazer, ND, Balducci, A, Korth, M. Large-scale virtual high-throughput screening for the identification of new battery electrolyte solvents: computing infrastructure and collective properties. Phys Chem Chem Phys. 2014; 17: 1-8

Husch, T, Korth, M. Charting the known chemical space for non-aqueous lithium—air battery electrolyte solvents. Phys Chem Chem Phys. 2015; 17: 22596-22603 [OpenAIRE] [PubMed]

Conway, BE. Electrochemical supercapacitors: scientific fundamentals and technological applications. 2013

Yang, L, Fishbine, BH, Migliori, A, Pratt, LR. Molecular simulation of electric double-layer capacitors based on carbon nanotube forests. J Am Chem Soc. 2009; 131 (34): 12373-12376 [OpenAIRE] [PubMed]

129 references, page 1 of 9
Abstract
Progress in understanding liquid ethylene carbonate (EC) and propylene carbonate (PC) on the basis of molecular simulation, emphasizing simple models of interatomic forces, is reviewed. Results on the bulk liquids are examined from the perspective of anticipated applications to materials for electrical energy storage devices. Preliminary results on electrochemical double-layer capacitors based on carbon nanotube forests and on model solid-electrolyte interphase (SEI) layers of lithium ion batteries are considered as examples. The basic results discussed suggest that an empirically parameterized, non-polarizable force field can reproduce experimental structural, ...
Subjects
free text keywords: Force field (physics), Propylene carbonate, chemistry.chemical_compound, chemistry, van der Waals force, symbols.namesake, symbols, Thermodynamics, Partial charge, Electrolyte, Ethylene carbonate, Inorganic chemistry, Lithium, chemistry.chemical_element, Molecular dynamics, Review, Li-ion battery, Molecular dynamics simulations
Related Organizations
129 references, page 1 of 9

Schütter, C, Husch, T, Korth, M, Balducci, A. Toward new solvents for EDLCs: from computational screening to electrochemical validation. J Phys Chem C. 2015; 119: 13413-13424 [OpenAIRE]

Xu, K. Electrolytes and interphases in Li-Ion batteries and beyond. Chem Rev. 2014; 114: 11503-11618 [PubMed]

3.Berendsen HJC, Postma JPM, van Gunsteren WF, Hermans J (1981) In: Intermolecular Forces: Proceedings of the Fourteenth Jerusalem Symposium on Quantum Chemistry and Biochemistry Held in Jerusalem, Israel, April 13–16, 1981; Pullman, B., Ed.; Springer Netherlands: Dordrecht

4.Postma JPM (1985) MD of H2O. A molecular dynamics study of water. Ph.D. thesis, 1985; University of Groningen

Berendsen, HJC, Grigera, JR, Straatsma, TP. The missing term in effective pair potentials. J Phys Chem. 1987; 91: 6269-6271 [OpenAIRE]

Pohorille, A, Pratt, LR. Is water the universal solvent for life?. Orig Life Evol Biosph. 2012; 42: 405-409 [OpenAIRE] [PubMed]

Borodin, O. Polarizable force field development and molecular dynamics simulations of ionic liquids. J Phys Chem B. 2009; 113: 11463-11478 [PubMed]

8.Korth M (2014) In: Chem Modell; Royal Society of Chemistry: Cambridge, 2014; pp 57–87

Husch, T, Korth, M. How to estimate solid-electrolyte-interphase features when screening electrolyte materials. Phys Chem Chem Phys. 2015; 17: 1-10 [OpenAIRE]

Zhong, C, Hu, W. Electrolytes for electrochemical supercapacitors. 2016: 31-254

Korth, M. Large-scale virtual high-throughput screening for the identification of new battery electrolyte solvents: evaluation of electronic structure theory methods. Phys Chem Chem Phys. 2014; 16: 7919-7926 [OpenAIRE] [PubMed]

Husch, T, Yilmazer, ND, Balducci, A, Korth, M. Large-scale virtual high-throughput screening for the identification of new battery electrolyte solvents: computing infrastructure and collective properties. Phys Chem Chem Phys. 2014; 17: 1-8

Husch, T, Korth, M. Charting the known chemical space for non-aqueous lithium—air battery electrolyte solvents. Phys Chem Chem Phys. 2015; 17: 22596-22603 [OpenAIRE] [PubMed]

Conway, BE. Electrochemical supercapacitors: scientific fundamentals and technological applications. 2013

Yang, L, Fishbine, BH, Migliori, A, Pratt, LR. Molecular simulation of electric double-layer capacitors based on carbon nanotube forests. J Am Chem Soc. 2009; 131 (34): 12373-12376 [OpenAIRE] [PubMed]

129 references, page 1 of 9
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publication . Article . Part of book or chapter of book . Other literature type . 2018

Assessment of Simple Models for Molecular Simulation of Ethylene Carbonate and Propylene Carbonate as Solvents for Electrolyte Solutions

Chaudhari, Mangesh I.; Muralidharan, Ajay; Pratt, Lawrence R.; Rempe, Susan B.;