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


Recent publications

  Slow Propagation of Ice Binding Limits the Ice-Recrystallization Inhibition Efficiency
of PVA and Other Flexible Polymers

P. M. Naullage and V. Molinero
J. Am. Chem. Soc. 142 (2020) DOI: 10.1021/jacs.9b12943

  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