18 citations · 47 across the 6 of their papers we have counts for
7 papers
Fast estimation of ion-pairing for screening electrolytes: A cluster can approximate a bulk liquid
Ajay Muralidharan, Arun Yethiraj
The propensity for ion-pairing can often dictate the thermodynamic and kinetic properties of electrolyte solutions. Fast and accurate estimates of ion-pairing can thus be extremely…
Shapes of Non-symmetric Capillary Bridges
L. R. Pratt, D. T. Gomez, A. Muralidharan +1
Here we study the shapes of droplets captured between chemically distinct parallel plates. This work is a preliminary step toward characterizing the influence of second-phase bridg…
Hydration Mimicry by Membrane Ion Channels
Mangesh I. Chaudhari, Juan M. Vanegas, L. R. Pratt +2
Ions transiting biomembranes might pass readily from water through ion-specific membrane proteins if those protein channels provide environments similar to the aqueous solution hyd…
Quasi-Chemical Theory for Anion Hydration and Specific Ion Effects: Cl(aq) \emph{vs.} F(aq)
A. Muralidharan, L. R. Pratt, M. I. Chaudhari +1
Anion hydration is complicated by H-bond donation between neighboring water molecules in addition to H-bond donation to the anion. This situation can lead to competing structures f…
Quasi-Chemical Theory with Cluster Sampling from Ab Initio Molecular Dynamics: Fluoride (F) Anion Hydration
A. Muralidharan, L. R. Pratt, M. I. Chaudhari +1
Accurate predictions of the hydration free energy for anions typically have been more challenging than for cations. Hydrogen bond donation to the anion in hydrated clusters such as…
Molecular Dynamics of Lithium Ion Transport in a Model Solid Electrolyte Interphase
Ajay Muralidharan, Mangesh I. Chaudhari, Lawrence R. Pratt +1
Li+ transport within a solid electrolyte interphase (SEI) in lithium ion batteries has challenged molecular dynamics (MD) studies due to limited compositional control of that layer…
Comparison of Single-Ion Molecular Dynamics in Common Solvents
A. Muralidharan, L. R. Pratt, M. I. Chaudhari +1
Laying a basis for molecularly specific theory for the mobilities of ions in solutions of practical interest, we report a broad survey of velocity autocorrelation functions (VACFs)…