We investigate the interplay between microscopic structure, dynamics and phase transformations in materials
using computer simulations and theory

 

Recent publications

  Assembly of Zeolitic Crystals From a Model of Mesogenic Patchy Nanoparticles
A. Kumar, M. Zare, and V. Molinero
J. Phys. Chem. C (2018) DOI: 10.1021/acs.jpcc.8b11929

  Multiscale Modeling of Structure, Transport, and Reactivity in Alkaline Fuel Cell Membranes: Combined Coarse-Grained, Atomistic, and Reactive Molecular Dynamics Simulations
D. Dong, W. Zhang, A. Barnett, J. Lu, A. C.T. van Duin, V. Molinero, and D. Bedrov
Polymers 10 (2018) 1289

  Could mesophases play a role in the nucleation and polymorph selection of zeolites?
A. Kumar, A. H. Nguyen, R. Okumu, T. D. Shepherd, and V. Molinero
J. Am. Chem. Soc. 140 (2018) 16071–16086

  Ice nucleation by particles containing long-chain fatty acids
of relevance to freezing by sea spray aerosols

P. J. DeMott, R. H. Mason, C. S. McCluskey, T. C. J. Hill, R. J. Perkins,
A. K. Bertram, O. Laskina, J. V. Trueblood, V. H. Grassian, Y. Qiu, V. Molinero,
Y. Tobo, C. M. Sultana, C. Lee, and K. A. Prather
Environmental Science: Processes & Impacts 20 (2018), 1559-1569

  Two-Step to One-Step Nucleation of a Zeolite through a Metastable Gyroid Mesophase
A. Kumar and V. Molinero
J. Phys. Chem. Lett. 9 (2018) 5692–5697

  Why Is It So Difficult to Identify the Onset of Ice Premelting?
Y. Qiu and V. Molinero
J. Phys. Chem. Lett. 9 (2018) 5179-5182

  Ice-Liquid Oscillations in Nanoconfined Water
N. Kastelowitz and V. Molinero
ACS Nano 12 (2018) 8234-8239

 
  Preordering of water is not needed for ice recognition by hyperactive antifreeze proteins
A. Hudait, D. R. Moberg, Y. Qiu, N. Odendahl, F.Paesani, and V. Molinero
Proc. Nat. Acad. Sci. 115 (2018) 8266-8271

 
  The clathrate-water interface is oleophilic
A. A. Bertolazzo, P. M. Naullage, B. Peters, and V. Molinero
J. Phys. Chem. Lett. 9 (2018) 3224–3231

 
  Why Is Gyroid More Difficult to Nucleate from Disordered Liquids Than Lamellar and Hexagonal Mesophases?
A.Kumar and V. Molinero
J. Phys. Chem. B 122 (2018) 4758–4770

 
  Ice-nucleating and Antifreeze Proteins Recognize Ice Through a Diversity of Anchored Clathrate and Ice-Like Motifs
A. Hudait, N. Odendahl, Y. Qiu, F. Paesani, and V. Molinero
J. Am. Chem. Soc. 140 (2018) 4905–4912

 
  What Controls the Limit of Supercooling and Superheating of Pinned Ice Surfaces?
P. M. Naullage, Y. Qiu, and V. Molinero
J. Chem. Phys. Lett. 9 (2018), 1712–1720

 
  Antifreeze Glycoproteins Bind Reversibly to Ice via Hydrophobic Groups
K. Mochizuki and V. Molinero
J. Am. Chem. Soc. 140 (2018), 4803–4811

 
  Is Water at the Graphite Interface Vapor-Like or Ice-Like?
Y. Qiu, L. Lupi, and V. Molinero
J. Phys. Chem. B 122 (2018), 3626–3634
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