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


Recent publications

  The End of Ice I
D. R. Moberg, D. Becker, C. W. Dierking, F. Zurheide, B. Bandow, U. Buck, A. Hudait,
V. Molinero, F. Paesani, and T. Zeuch
Proc. Nat. Acad. Sci. 119 (2019) 24413-24419

  Can Clathrates Heterogeneously Nucleate Ice?
M. H. Factorovich, P. M. Naullage, and V. Molinero,
J. Chem. Phys. 151 (2019) 114707

  Mechanisms of Nucleation and Stationary States of Electrochemically Generated Nanobubbles
Y. Perez Sirkin, E. Gadea, D. A. Scherlis, and V. Molinero,
J. Am. Chem. Soc. 141 (2019) 10801-10811

  Hydrogen-Bonding and Hydrophobic Groups Contribute Equally to the Binding of Hyperactive Antifreeze and Ice Nucleating Proteins to Ice
A. Hudait, Y. Qiu, N. Odendahl, and V. Molinero,
J. Am. Chem. Soc. 141 (2019) 7887-7898

  Following the Nucleation Pathway from Disordered Liquid to Gyroid Mesophase
M. Marriott, L. Lupi, A. Kumar, and V. Molinero
J. Chem. Phys.150 (2019) 164902

  How Size and Aggregation of Ice-binding Proteins Control their Ice Nucleation Efficiency
Y. Qiu, A. Hudait, and V. Molinero,
J. Am. Chem. Soc. 141 (2019) 7439-7452

  Pore Condensation and Freezing is Responsible for Ice Formation
Below Water Saturation for Porous Particles

R. O. David, C. Marcolli, J. Fahrni, Y. Qiu, Y. A. Perez Sirkin, V. Molinero,
F. Mahrt, D. Brühwiler, U. Lohmann, and Z. A. Kanji
Proc. Nat. Acad. Sci 116 (2019) 8184-8189

  Effect of Polymer Architecture on the Nanophase Segregation, Ionic Conductivity, and Electro-Osmotic Drag of Anion Exchange Membranes
J. Lu, A. Barnett, and V. Molinero
J. Phys. Chem. C 123 (2019) 8717–8726

  How Do Surfactants Control the Agglomeration of Clathrate Hydrates?
P. M. Naullage, A. A. Bertolazzo, and V. Molinero
ACS Central Science 5 (2019) 428–439

  Assembly of Zeolitic Crystals From a Model of Mesogenic Patchy Nanoparticles
A. Kumar, M. Zare, and V. Molinero
J. Phys. Chem. C 123 (2019) 971–978

  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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