@article{borodin_han_daubert_seo_yun_henderson_2015, title={Electrolyte solvation and ionic association VI. acetonitrile-lithium salt mixtures: Highly associated salts revisited}, volume={162}, number={4}, journal={Journal of the Electrochemical Society}, author={Borodin, O. and Han, S. D. and Daubert, J. S. and Seo, D. M. and Yun, S. H. and Henderson, W. A.}, year={2015}, pages={A501–510} }
 @article{han_yun_borodin_seo_sommer_young_henderson_2015, title={Solvate structures and computational/spectroscopic characterization of LiPF6 electrolytes}, volume={119}, number={16}, journal={Journal of Physical Chemistry. C}, author={Han, S. D. and Yun, S. H. and Borodin, O. and Seo, D. M. and Sommer, R. D. and Young, V. G. and Henderson, W. A.}, year={2015}, pages={8492–8500} }
 @article{afroz_seo_han_boyle_henderson_2015, title={Structural Interactions within Lithium Salt Solvates: Acyclic Carbonates and Esters}, volume={119}, ISSN={["1932-7447"]}, DOI={10.1021/acs.jpcc.5b00309}, abstractNote={Solvate crystal structures serve as useful models for the molecular-level interactions within the diverse solvates present in liquid electrolytes. Although acyclic carbonate solvents are widely used for Li-ion battery electrolytes, only three solvate crystal structures with lithium salts are known for these and related solvents. The present work, therefore, reports six lithium salt solvate structures with dimethyl and diethyl carbonate, (DMC)2:LiPF6, (DMC)1:LiCF3SO3, (DMC)1/4:LiBF4, (DEC)2:LiClO4, (DEC)1:LiClO4, and (DEC)1:LiCF3SO3 and four with the structurally related methyl and ethyl acetate, (MA)2:LiClO4, (MA)1:LiBF4, (EA)1:LiClO4, and (EA)1:LiBF4.}, number={13}, journal={JOURNAL OF PHYSICAL CHEMISTRY C}, author={Afroz, Taliman and Seo, Daniel M. and Han, Sang-Don and Boyle, Paul D. and Henderson, Wesley A.}, year={2015}, month={Apr}, pages={7022–7027} }
 @article{allen_borodin_seo_henderson_2014, title={Combined quantum chemical/Raman spectroscopic analyses of Li+ cation solvation: Cyclic carbonate solvents-Ethylene carbonate and propylene carbonate}, volume={267}, journal={Journal of Power Sources}, author={Allen, J. L. and Borodin, O. and Seo, D. M. and Henderson, W. A.}, year={2014}, pages={821–830} }
 @article{mcowen_seo_borodin_vatamanu_boyle_henderson_2014, title={Concentrated electrolytes: decrypting electrolyte properties and reassessing Al corrosion mechanisms}, volume={7}, ISSN={["1754-5706"]}, DOI={10.1039/c3ee42351d}, abstractNote={Highly concentrated electrolytes containing carbonate solvents with lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) have been investigated to determine the influence of eliminating bulk solvent (i.e., uncoordinated to a Li+ cation) on electrolyte properties. The phase behavior of ethylene carbonate (EC)–LiTFSI mixtures indicates that two crystalline solvates form—(EC)3:LiTFSI and (EC)1:LiTFSI. Crystal structures for these were determined to obtain insight into the ion and solvent coordination. Between these compositions, however, a crystallinity gap exists. A Raman spectroscopic analysis of the EC solvent bands for the 3–1 and 2–1 EC–LiTFSI liquid electrolytes indicates that ∼86 and 95%, respectively, of the solvent is coordinated to the Li+ cations. This extensive coordination results in significantly improved anodic oxidation and thermal stabilities as compared with more dilute (i.e., 1 M) electrolytes. Further, while dilute EC–LiTFSI electrolytes extensively corrode the Al current collector at high potential, the concentrated electrolytes do not. A new mechanism for electrolyte corrosion of Al in Li-ion batteries is proposed to explain this. Although the ionic conductivity of concentrated EC–LiTFSI electrolytes is somewhat low relative to the current state-of-the-art electrolyte formulations used in commercial Li-ion batteries, using an EC–diethyl carbonate (DEC) mixed solvent instead of pure EC markedly improves the conductivity.}, number={1}, journal={ENERGY & ENVIRONMENTAL SCIENCE}, author={McOwen, Dennis W. and Seo, Daniel M. and Borodin, Oleg and Vatamanu, Jenet and Boyle, Paul D. and Henderson, Wesley A.}, year={2014}, month={Jan}, pages={416–426} }
 @article{han_borodin_seo_zhou_henderson_2014, title={Electrolyte solvation and ionic association V. acetonitrile-lithium Bis(fluorosulfonyl)imide (LiFSI) mixtures}, volume={161}, number={14}, journal={Journal of the Electrochemical Society}, author={Han, S. D. and Borodin, O. and Seo, D. M. and Zhou, Z. B. and Henderson, W. A.}, year={2014}, pages={A2042–2053} }
 @article{seo_boyle_allen_han_jonsson_johansson_henderson_2014, title={Solvate Structures and Computational/Spectroscopic Characterization of LiBF4 Electrolytes}, volume={118}, ISSN={["1932-7455"]}, DOI={10.1021/jp5046782}, abstractNote={Crystal structures have been determined for both LiBF4 and HBF4 solvates: (acetonitrile)2:LiBF4, (ethylene glycol diethyl ether)1:LiBF4, (diethylene glycol diethyl ether)1:LiBF4, (tetrahydrofuran)1:LiBF4, (methyl methoxyacetate)1:LiBF4, (succinonitrile)1:LiBF4, (N,N,N′,N″,N″-pentamethyldiethylenetriamine)1:HBF4, (N,N,N′,N′-tetramethylethylenediamine)3/2:HBF4, and (phenanthroline)2:HBF4. These, as well as other known LiBF4 solvate structures, have been characterized by Raman vibrational spectroscopy to unambiguously assign the anion Raman band positions to specific forms of BF4–···Li+ cation coordination. In addition, complementary DFT calculations of BF4–···Li+ cation complexes have provided additional insight into the challenges associated with accurately interpreting the anion interactions from experimental Raman spectra. This information provides a crucial tool for the characterization of the ionic association interactions within electrolytes.}, number={32}, journal={JOURNAL OF PHYSICAL CHEMISTRY C}, author={Seo, Daniel M. and Boyle, Paul D. and Allen, Joshua L. and Han, Sang-Don and Jonsson, Erlendur and Johansson, Patrik and Henderson, Wesley A.}, year={2014}, month={Aug}, pages={18377–18386} }
 @article{seo_boyle_sommer_daubert_borodin_henderson_2014, title={Solvate Structures and Spectroscopic Characterization of LiTFSI Electrolytes}, volume={118}, ISSN={["1520-6106"]}, DOI={10.1021/jp505006x}, abstractNote={A Raman spectroscopic evaluation of numerous crystalline solvates with lithium bis(trifluoromethanesulfonyl)imide (LiTFSI or LiN(SO2CF3)2) has been conducted over a wide temperature range. Four new crystalline solvate structures-(PHEN)3:LiTFSI, (2,9-DMPHEN)2:LiTFSI, (G3)1:LiTFSI and (2,6-DMPy)1/2:LiTFSI with phenanthroline, 2,9-dimethyl[1,10]phenanthroline, triglyme, and 2,6-dimethylpyridine, respectively-have been determined to aid in this study. The spectroscopic data have been correlated with varying modes of TFSI(-)···Li(+) cation coordination within the solvate structures to create an electrolyte characterization tool to facilitate the Raman band deconvolution assignments for the determination of ionic association interactions within electrolytes containing LiTFSI. It is found, however, that significant difficulties may be encountered when identifying the distributions of specific forms of TFSI(-) anion coordination present in liquid electrolyte mixtures due to the wide range of TFSI(-)···Li(+) cation interactions possible and the overlap of the corresponding spectroscopic data signatures.}, number={47}, journal={JOURNAL OF PHYSICAL CHEMISTRY B}, publisher={American Chemical Society (ACS)}, author={Seo, Daniel M. and Boyle, Paul D. and Sommer, Roger D. and Daubert, James S. and Borodin, Oleg and Henderson, Wesley A.}, year={2014}, month={Nov}, pages={13601–13608} }
 @article{seo_borodin_balogh_o'connell_ly_han_passerini_henderson_2013, title={Electrolyte solvation and ionic association III. Acetonitrile-lithium salt mixtures-transport properties}, volume={160}, number={8}, journal={Journal of the Electrochemical Society}, author={Seo, D. M. and Borodin, O. and Balogh, D. and O'Connell, M. and Ly, Q. and Han, S. D. and Passerini, S. and Henderson, W. A.}, year={2013}, pages={A1061–1070} }
 @article{han_borodin_allen_seo_mcowen_yun_henderson_2013, title={Electrolyte solvation and ionic association IV. Acetonitrile-lithium difluoro(oxalato)borate (LiDFOB) mixtures}, volume={160}, number={11}, journal={Journal of the Electrochemical Society}, author={Han, S. D. and Borodin, O. and Allen, J. L. and Seo, D. M. and McOwen, D. W. and Yun, S. H. and Henderson, W. A.}, year={2013}, pages={A2100–2110} }
 @inproceedings{seo_allen_gardner_han_boyle_henderson_2013, title={Electrolyte solvation and ionic association: Cyclic carbonate and Ester-LiTFSI and -LiPF6 mixtures}, volume={50}, number={26}, booktitle={Lithium-ion batteries -and- non-aqueous electrolytes for lithium batteries - prime 2012}, author={Seo, D. M. and Allen, J. L. and Gardner, L. A. and Han, S. and Boyle, P. D. and Henderson, W. A.}, year={2013}, pages={375–380} }
 @inproceedings{allen_seo_mcowen_han_knight_boyle_henderson_2013, title={Thermal phase behavior and electrochemical/physicochemical properties of carbonate and ester electrolytes with LiBF4, LiDFOB and LiBOB}, volume={50}, number={26}, booktitle={Lithium-ion batteries -and- non-aqueous electrolytes for lithium batteries - prime 2012}, author={Allen, J. L. and Seo, D. M. and McOwen, D. W. and Han, S. D. and Knight, B. A. and Boyle, P. D. and Henderson, W. A.}, year={2013}, pages={381–387} }
 @inproceedings{seo_afroz_ly_o'connell_boyle_henderson_2012, title={A "Looking Glass" into electrolyte properties: Cyclic carbonate and ester-LiClO4 mixtures}, volume={41}, number={41}, booktitle={Rechargeable lithium and lithium ion batteries}, author={Seo, D. M. and Afroz, T. and Ly, Q. and O'Connell, M. and Boyle, P. D. and Henderson, W. A.}, year={2012}, pages={11–15} }
 @article{seo_borodin_han_boyle_henderson_2012, title={Electrolyte Solvation and Ionic Association II. Acetonitrile-Lithium Salt Mixtures: Highly Dissociated Salts}, volume={159}, ISSN={["1945-7111"]}, DOI={10.1149/2.035209jes}, abstractNote={The electrolyte solution structure for acetonitrile (AN)-lithium salt mixtures has been examined for highly dissociated salts. Phase diagrams are reported for (AN)n-LiN(SO2CF3)2 (LiTFSI) and -LiPF6 electrolytes. Single crystal structures and Raman spectroscopy have been utilized to provide information regarding the solvate species present in the solid-state and liquid phases, as well as the average solvation number variation with salt concentration. Molecular dynamics (MD) simulations of the mixtures have been correlated with the experimental data to provide additional insight into the molecular-level interactions. Quantum chemistry (QC) calculations were performed on (AN)n-Li-(anion)m clusters to validate the ability of the developed many-body polarizable force field (used for the simulations) to accurately describe cluster stability (ionic association). The combination of these techniques provides tremendous insight into the solution structure within these electrolyte mixtures.}, number={9}, journal={JOURNAL OF THE ELECTROCHEMICAL SOCIETY}, author={Seo, Daniel M. and Borodin, Oleg and Han, Sang-Don and Boyle, Paul D. and Henderson, Wesley A.}, year={2012}, pages={A1489–A1500} }
 @article{seo_boyle_borodin_henderson_2012, title={Li+ cation coordination by acetonitrile-insights from crystallography}, volume={2}, ISSN={["2046-2069"]}, DOI={10.1039/c2ra21290k}, abstractNote={Solvation is a critical factor for determining the properties of electrolytes and lithium reagents, but only limited information is available about the coordination number for Li+ cations in solution with different solvents. The present manuscript examines the manner in which acetonitrile (AN) fully solvates Li+ cations. The results are also likely pertinent to other nitrile and dinitrile solvents. In particular, the crystal structure for a (AN)6:LiPF6 solvate is reported—this is the first 6/1 AN/Li solvate structure to be determined. The structure consists of Li+ cations fully solvated by four AN molecules (i.e., [(AN)4Li]+ species), uncoordinated PF6− anions and uncoordinated AN molecules (two per Li+ cation). This structure validates, in part, density functional theory (DFT) calculations which predict that there is little to no energetic benefit to coordinating Li+ cations with more than four AN solvent molecules.}, number={21}, journal={RSC ADVANCES}, author={Seo, Daniel M. and Boyle, Paul D. and Borodin, Oleg and Henderson, Wesley A.}, year={2012}, pages={8014–8019} }
 @inproceedings{allen_seo_ly_boyle_henderson_2012, title={Solvent-LiBF4 phase diagrams, ionic association and solubility - cyclic carbonates and lactones}, volume={41}, number={41}, booktitle={Rechargeable lithium and lithium ion batteries}, author={Allen, J. L. and Seo, D. M. and Ly, Q. D. and Boyle, P. D. and Henderson, W. A.}, year={2012}, pages={41–45} }
 @article{seo_boyle_henderson_2011, title={Poly[[(acetonitrile)lithium(I)]-mu(3)-tetrafluoridoborato]}, volume={67}, ISSN={["1600-5368"]}, DOI={10.1107/s1600536811012141}, abstractNote={The structure of the title compound, [Li(BF4)(CH3CN)]n, consists of a layered arrangement parallel to (100) in which the Li+ cations are coordinated by three F atoms from three tetrafluoridoborate (BF4 −) anions and an N atom from an acetonitrile molecule. The BF4 − anion is coordinated to three different Li+ cations though three F atoms. The structure can be described as being built from vertex-shared BF4 and LiF3(NCCH3) tetrahedra. These tetrahedra reside around a crystallographic inversion center and form 8-membered rings.}, journal={ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE}, author={Seo, Daniel M. and Boyle, Paul D. and Henderson, Wesley A.}, year={2011}, month={May}, pages={M547–U443} }
 @article{seo_boyle_henderson_2011, title={Poly[bis(acetonitrile-kappa N)bis[mu(3)-bis(trifluoromethanesulfonyl)imido-kappa O-4,O ':O '':O ''']dilithium]}, volume={67}, journal={Acta Crystallographica. Section E, Structure Reports Online}, author={Seo, D. M. and Boyle, P. D. and Henderson, W. A.}, year={2011}, pages={M534–317} }
 @article{seo_boyle_henderson_2011, title={Tetrakis(acetonitrile-kappa N) lithium hexafluoridophosphate acetonitrile monosolvate}, volume={67}, journal={Acta Crystallographica. Section E, Structure Reports Online}, author={Seo, D. M. and Boyle, P. D. and Henderson, W. A.}, year={2011}, pages={M1148–1301} }