Handel's 1735 (London) version of Athalia

Burrows, Donald

doi:10.4324/9781315090870-8

Cited by 1 publication

(2 citation statements)

References 0 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…This overestimation of permittivity may be related to an increased concentration of DME’s most polar conformations, since liquids with larger molecular dipoles have higher permittivity . It is known that the TraPPE model of DME does not reproduce its conformer populations very accurately , (please note, ref has a published correction). In particular, TraPPE overestimates the population of the TGG conformer which has the largest dipole …”

Section: Resultsmentioning

confidence: 99%

See 1 more Smart Citation

Extension of the TraPPE Force Field for Battery Electrolyte Solvents

et al. 2023

View full text Add to dashboard Cite

Optimizing electrolyte formulations is key to improving performance of Li-/Na-ion batteries, where transport properties (diffusion coefficient, viscosity) and permittivity need to be predicted as functions of temperature, salt concentration and solvent composition. More efficient and reliable simulation models are urgently needed, owing to the high cost of experimental methods and the lack of united-atom molecular dynamics force fields validated for electrolyte solvents. Here the computationally efficient TraPPE united-atom force field is extended to be compatible with carbonate solvents, optimizing the charges and dihedral potential. Computing the properties of electrolyte solvents, ethylene carbonate (EC), propylene carbonate (PC), dimethyl carbonate (DMC), diethyl carbonate (DEC), and dimethoxyethane (DME), we observe that the average absolute errors in the density, self-diffusion coefficient, permittivity, viscosity, and surface tension are approximately 15% of the corresponding experimental values. Results compare favorably to all-atom CHARMM and OPLS-AA force fields, offering computational performance improvement of at least 80%. We further use TraPPE to predict the structure and properties of LiPF 6 salt in these solvents and their mixtures. EC and PC form complete solvation shells around Li + ions, while the salt in DMC forms chain-like structures. In the poorest solvent, DME, LiPF 6 forms globular clusters despite DME's higher permittivity than DMC.

show abstract

Section: Resultsmentioning

confidence: 99%

“…The optimization scheme described in this work follows that of Burrows, 66 in which TraPPE dihedral (torsion) potentials for EC, PC, DMC, and DME were fit to two-dimensional potential energy surfaces (PESs). We use these dihedral potentials unmodified in this work.…”

Section: Methodsmentioning

confidence: 99%