We use computer simulations, statistical mechanics and develop novel models to investigate the interplay between microscopic structure, dynamics and phase transformations in materials. 


Recent publications

  Sink or swim: ions and organics at the ice-air interface.
A. Hudait, M. T. Allen, and V. Molinero
J. Am. Chem. Soc. 139 (2017), 10095-10103
  Parameterization of a coarse-grained model with short-ranged interactions for modeling
fuel cell membranes with controlled water uptake

J. Lu, C. Miller, and V. Molinero
Phys. Chem. Chem. Phys. 19 (2017), 17698-17707
  The enhancement mechanism of glycolic acid on the formation of atmospheric sulfuric acid-ammonia molecular clusters
H. Zhang, O. Kupiainen-Maatta, X. Zhang, V. Molinero, Y. Zhang, Z Li
J. Chem. Phys. 146 (2017), 184308
  Strength of Alkane-Fluid Attraction Determines the Interfacial Orientation of Liquid Alkanes and Their Crystallization through Heterogeneous or Homogeneous Mechanisms
Y. Qiu and V. Molinero
Crystals, 7 (2017) 86
  Stability and Vapor Pressure of Aqueous Aggregates and Aerosols
Containing a Monovalent Ion

Y. Perez Sirkin, M. H. Factorovich, V. Molinero and D. A. Scherlis
J. Phys. Chem. A 121 (2017), 2597-2602
  Ice nucleation efficiency of hydroxylated organic surfaces is controlled by their
structural fluctuations and mismatch to ice.

Y. Qiu, N. Odendahl, A. Hudait, R. H. Mason, A. K. Bertram, F. Paesani, P. J. DeMott,
and V. Molinero
J. Am. Chem. Soc. 139 (2017) 3052-3064
  Systematic derivation of implicit solvent models for the study of polymer collapse
B. Song, N. Charest, H.A. Morriss-Andrews,V. Molinero and J.-E. Shea
J. Comp. Chem. 38 (2017) 1353-1361
  A High-Resolution Coarse-Grained Model of Hydrated Anion-Exchange Membranes that Accounts for Hydrophobic and Ionic Interactions Through Short-Ranged Potentials
J. Lu, L. C. Jacobson, Y. Perez Sirkin, and V. Molinero
J. Chem. Theory and Comp. 13 (2017), 245-264