Publications

2017

Reaction coordinate for ice crystallization on a soft surface
L. Lupi, B. Hanscam, Y. Qiu, and V. Molinero
under review

Role of stacking disorder in ice nucleation
L. Lupi, A. Hudait, B. Peters, M. Grunwald, R. Gotchy Mullen, A. H. Nguyen, and V. Molinero
under review

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 the sulfuric acid-ammonia molecular cluster
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 [invited]

Stability and vapor pressure of aqueous aggregates and aerosols containing a monovalent ion
Y. Perez Sirkin, M. Factorovich, V. Molinero, and D. A. Scherlis
J. Phys. Chem. A 121 (2017), 2597-2602

Systematic derivation of implicit solvent models for the study of polymer collapse
B. Song, N. Charest, A. Morriss-Andrews, V. Molinero and J-E. Shea
J. Comp. Chem. 38 (2017) 1353-1361 [invited]

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

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

2016

Comparison of Liquid-state Anomalies in Stillinger-Weber Models of Water, Silicon and Germanium
D. Dhabal, C. Chakravarty, V. Molinero, and H. K. Kashyap, J. Chem. Phys. 145 (2016), 214502

Pre-Ordering of Interfacial Water in the Pathway of Heterogeneous Ice Nucleation Does Not Lead to a Two-Step Crystallization Mechanism
L. Lupi, B. Peters, and V. Molinero, J. Chem. Phys. 145 (2016), 211910

What Determines the Ice Polymorph in Clouds?
A. Hudait and V. Molinero, J. Am. Chem. Soc 138 (2016) 8958-8967

Relationship Between the Line of Density Anomaly and the Lines of Melting, Crystallization, Cavitation and Liquid Spinodal in Coarse-Grained Water Models
J. Lu, C. Chakravarty, and V. Molinero, J. Chem.Phys. 144 (2016) 234507

Vapor Pressure of Aqueous Solutions of Electrolytes Reproduced with Coarse-Grained Models without Electrostatics
Y. A. Perez Sirkin, M. Factorovich, V. Molinero, and D. A. Scherlis, J. Chem.Theory and Comp. 12 (2016),
2942-2949

Modeling Molecular Interactions in Water: From Pairwise to Many-body Potential Energy Functions.
G. A. Cisneros, K. T. Wikfeldt, L. Ojamae, J. Lu, Y. Xu, H. Torabifard, A. P. Bartok-Partay, G. Csanyi, V. Molinero, F. Paesani, Chem. Rev. 116 (2016) 7501-7528

Free Energy Contributions and Structural Characterization of Stacking Disordered Ices.
A. Hudait, S. Qiu, L. Lupi, and V. Molinero
Phys. Chem. Chem. Phys. 18 (2016) 9544-9553

2015

Excess Entropy and Crystallization in Stillinger-Weber and Lennard-Jones Fluids
D. Dhabal, A. H. Nguyen, M. Singh, P. Khatua, V. Molinero, S. Bandyopadhyay and C. Chakravarty,
J. Chem. Phys. 143 (2015) 164512

Water-like Anomalies and Phase Behavior of a Pair Potential that Stabilizes Diamond
A. A. Bertolazzo, A. Kumar, C. Chakravarty, and V. Molinero,
J. Phys. Chem. B 120 (2016) 1649-1659

"Hydrogen-bond Heterogeneity Boosts Hydrophobicity of Solid Interfaces" M. H. Factorovich, V. Molinero, and D. A. Scherlis, J. Am. Chem. Soc. 137 (2015), 10618-10623

"Morphology of Liquid-liquid Phase Separated Aerosols" Y. Qiu and V. Molinero
J. Am. Chem. Soc. 137 (2015), 10642-10651

"Structure of the Ice-Clathrate Interface." A. H. Nguyen, M. A. Koc, T. D. Shepherd, and V. Molinero
J. Phys. Chem. C. 119 (2015) 4104-4117

"Stacking Disorder in Ice I" T. L. Malkin, B. J. Murray, C. Salzmann, V. Molinero, S. J. Pickering, and T. F. Whale, Phys. Chem. Chem. Phys. 17 (2015) 60-76

"Identification of Clathrate Hydrates, Hexagonal Ice, Cubic Ice, and Liquid Water in Simulations: The CHILL+ Algorithm." A. H. Nguyen and V. Molinero, J. Phys. Chem. B. 119 (2015) 9369-9376

2014

"Preface: Special Topic on Interfacial and Confined Water" V. Molinero and B. D. Kay
J. Chem. Phys. 141 (2014) 18C101

"Can Guest Occupancy in Binary Clathrate Hydrates be Tuned Through Control of the Growth Temperature?" B. Song, A. H. Nguyen , and V. Molinero J. Phys. Chem. C (2014) 118 (2014) 23022-23031

"Vapor Deposition of Water on Graphitic Surfaces: Formation of Amorphous Ice, Bilayer Ice, Ice I and Liquid Water" L. Lupi, N. Kastelowitz, and V. Molinero, J. Chem. Phys. 141 (2014) 18C508 [invited]

"Coarse Graining of TIP4P/2005, TIP4P-Ew, SPC/E and TIP3P to Monatomic Anisotropic Water models Using Relative Entropy Minimization" J. Lu, Y. Qiu, R. Baron and V. Molinero ,
J. Chem. Theo. and Comp. 10 (2014) 4104-4120

"Sorption Isotherms of Water in Nanopores: The Relation Between Hydropohobicity, Adsorption Pressure, and Hysteresis" M. H. Factorovich, E. Gonzalez Solveyra, V. Molinero, and D. A. Scherlis J. Phys. Chem. C 118 (2014), 16290-16300

"Ice Crystallization in Ultrafine Water-Salt Aerosols: Nucleation, Ice-Solution Equilibrium and Internal Structure" A. Hudait and V. Molinero, J. Am. Chem. Soc. 136 (2014) 8081-8093

"Competing Pair and Triplet Correlations in the transition from simple to tetrahedral liquids"
M. Singh, D. Dhabas, A. H. Nguyen, V. Molinero, C. Chakravarty, Phys. Rev. Lett. 112, (2014) 147801

"How Short is Too Short for the Interactions of a Water Potential? Exploring the Parameter Space of a Coarse-Grained Water Model using Uncertainty Quantification"
L. C. Jacobson, R. M. Kirby and V. Molinero, J. Phys. Chem. B, 118 (2014) 8190-8202 [invited]

"Vapor pressure of water nanodroplets"
M. H. Factorovich, V. Molinero, and D. A. Scherlis, J. Am. Chem. Soc.,136 (2014) 4508-4514

"Cross-nucleation between clathrate polymorphs: assessing the role of stability, growth rate and structure matching";
A. H. Nguyen and V. Molinero, J. Chem. Phys., 140 (2014), 084506

"Does hydrophilicity of carbon particles improve their ice nucleation ability?"
L. Lupi and V. Molinero, J. Phys. Chem A, 118 (2014) 7330-7337 [invited]

"Heterogeneous Nucleation of Ice on Carbon Surfaces"
L. Lupi, A. Hudait and V. Molinero, J. Am. Chem. Soc, 136 (2014), 3156-3164

A simple grand canonical approach to compute the vapor pressure of bulk and finite size systems”
M. Factorovich, V. Molinero, and D. A. Scherlis, J. Chem. Phys. 140 (2014), 064111

“Assessing the effects of crowding, pore size and interactions on electro-osmotic drag coefficients”   L. C. Jacobson, X. Ren and V. Molinero, J. Phys. Chem. C 118 (2014), 2093-2103

2013

"Thermodynamic and structural signatures of water-driven methane-methane attraction in coarse-grained mW water"
B. Song and V. Molinero, J. Chem. Phys., 139 (2013), 054511

Low-density liquid water is the mother of ice: on the relation between mesostructure, thermodynamics and ice crystallization in solutions
G. Bullock and V. Molinero, Faraday Discussions, 167 (2013), 371 - 388

  • Most downloaded Faraday Discussions paper June and July 2013
  • Cover Article Faraday Discussions 167

Stability and metastability of bromine clathrate polymorphs
A. H. Nguyen and V. Molinero, J. Phys. Chem. B, 117 (2013), 6330-6338.

Nature of the anomalies in the supercooled liquid state of the mW model of water
V. Holten, D. T. Limmer, V. Molinero and M. A. Anisimov, J. Chem. Phys., 138, (2013), 174501.

"What determines the homogeneous freezing temperature of water?" V. Molinero
AIP Conf. Proc. 1527; Nucleation and Atmospheric Aerosols: 19th International Conference (2013), 83-88 doi:http://dx.doi.org/10.1063/1.4803209.

Structure, dynamics and phase behavior of water in TiO2 nanopores
E. Gonzalez Solveyra, E. de la Llave, V. Molinero, G. Soler-Illia, D. A. Scherlis, J. Phys. Chem. C, 117 (2013), 3330-3342

2012

Homogeneous nucleation of methane hydrates: unrealistic at realistic conditions
B. C. Knott, V. Molinero, M. F. Doherty and B. Peters, J. Am. Chem. Soc., 134, (2012), 19544–19547.

Structure of the clathrate/solution interface and mechanisms of cross-nucleation of clathrate hydrates
A. H. Nguyen, L. C. Jacobson and V. Molinero, J. Phys. Chem. C, 116 (2012), 19828–19838.

The quasi-liquid layer of ice under conditions of methane clathrate formation
T. D. Shepherd, M. A. Koc and V. Molinero, J. Phys. Chem. C, 116, (2012), 12172–12180.

Water-Driven Cavity-Ligand Binding: Comparison of Thermodynamic Signatures from Coarse-Grained and Atomic-Level Simulations
R. Baron and V. Molinero, J. Chem. Theory and Comp., 8 (2012), 3696–3704 [invited].

Liquid-ice coexistence below the melting temperature for water confined in hydrophilic and hydrophobic nanopores
E. B. Moore, J. T. Allen and V. Molinero, J. Chem. Phys. C., 116 (2012), 7507-7514.

Crystallization, Melting and Structure of Water Nanodroplets at Atmospherically Relevant Temperatures
J. C. Johnston and V. Molinero, J. Am. Chem. Soc. 134 (2012), 6650-6659.

Water and Other Tetrahedral Liquids: Order, Anomalies and Solvation
B. S. Jabes, D. Nayar, D. Dhabal, V. Molinero and C. Chakravarty, J. Phys. Cond. Matt., 24 (2012) 284116.

Role of Confinement and Surface Affinity on Filling Mechanisms and Sorption Hysteresis in Nanopores
E. de la Llave, V. Molinero, and D. A. Scherlis, J. Phys. Chem. C. 116 (2012) 1833–1840

2011

Is it cubic? Ice crystallization from deeply supercooled water
E. B. Moore and V. Molinero, Phys. Chem. Chem. Phys. 13 (2011), 20008-20016 [invited]

Is there a liquid-liquid transition in confined water?
L. Xu and V. Molinero, J. Phys. Chem. B (2011), 115 (2011) 14210–14216 [invited].

Melting and crystallization of ice in partially filled nanopores
E. Gonzalez Solveyra, E. de la Llave, D. A. Scherlis and V. Molinero, J. Phys. Chem. B., 115 (2011), 14196-14204 [invited].

Structural Transformation in Supercooled Water Controls the Crystallization Rate of Ice
E. B. Moore and V. Molinero, Nature, 479 (2011), 506-508

  • Hundreds of news articles on this paper appeared scientific websites, included NASA, Smithsonian, Technology Review (published by MIT), C&E News, Science Update (radio feature of AAAS), Discovery News (Discovery Channel), New Scientist, The Alchemist, and newspapers around the world.

The Rise and Fall of Anomalies in Tetrahedral Liquids
W. Hujo, B. S. Jabes, V. K. Rana, C. Chakravarty and V. Molinero, J. Stat. Phys. 145 (2011) 293 [invited].

Order parameters for the multistep crystallization of clathrate hydrates
L. C. Jacobson, M. Matsumoto and V. Molinero, J. Chem. Phys. 135 (2011), 074501.

  • Cover article

Can Amorphous Nuclei Grow Crystalline Clathrates? The Size and Crystallinity of Critical Clathrate Nuclei
J. C. Jacobson and V. Molinero, J. Am. Chem. Soc. 133 (2011), 6458-6463.

A Single-Component Silicon Quasicrystal
J. C. Johnston, S. Phippen and V. Molinero, J. Phys. Chem. Lett. 2 (2011), 384-388.

Structural Study of Low Concentration LiCl Aqueous Solutions in the Liquid, Supercooled and Hyperquenched Glassy State
K. Winkel, M. Seidl, T. Loerting, L. E. Bove, S. Imberti, V. Molinero, F. Bruni, R. Mancinelli and M. A. Ricci, J. Chem. Phys, 134 (2011), 024515.

Nanophase Segregation in Supercooled Aqueous Solutions and their Glasses Driven by the Polyamorphism of Water
L. Le and V. Molinero, J. Phys. Chem. A, 115 (2011), 5900–5907 [invited]

A Coarse-Grained Model of DNA with Explicit Solvation by Water and Ions
R. C. DeMille, T.E. Cheatham III and V. Molinero, J. Phys. Chem. B., 115 (2011), 132-142.

2010

Liquid to quasicrystal transition in bilayer water
J. C. Johnston, N. Kastelowitz and V. Molinero, J. Chem. Phys., 133 (2010), 154516.

  • The article was the topic of a news article “Water takes forbidden form”
    by Philip Ball on the November 16 2010 issue of in Chemistry World (an RSC publication).
  • This work was the topic of a news article “Ice is predicted to be weirder still”
    by Adrian Cho in Science 8 April 2011 (Science, 332, 170-171 (2011))

Nucleation Pathways of Clathrate Hydrates: Effect of Guest Size and Solubility
L. C. Jacobson, W. Hujo and V. Molinero, J. Phys. Chem. B., 114 (2010), 13796–13807.

Amorphous Precursors in the Nucleation of Clathrate Hydrates
L. C. Jacobson, W. Hujo and V. Molinero, J. Am. Chem. Soc., 132 (2010), 11806–11811.

Water filling of hydrophilic nanopores
E. de la Llave, V. Molinero and D. A. Scherlis, J. Chem. Phys., 133 (2010), 034513.

Ice crystallization in water’s “no-man’s land
E. B. Moore and V. Molinero, J. Chem Phys., 132 (2010), 244504.

  • Most downloaded paper of J. Chem. Phys., August 2010.
  • Second most downloaded paper of J. Chem. Phys., July 2010.
  • Research Highlight of the J. Chem. Phys., July-August 2010.
  • Press release of the article by AIP was “The secret life of water at very low temperatures”
    was reproduced by more than 650 blogs.

A Methane-Water Model for Coarse-Grained Simulations of Solutions and Clathrate Hydrates
L. C. Jacobson and V. Molinero, J. Phys. Chem. B, 114 (2010), 7302-7311.

Liquid-vapor oscillations of water nanoconfined between hydrophobic disks: thermodynamics and kinetics
L. Xu and V. Molinero, J. Phys. Chem. B, 114 (2010), 7320-7328.

The Anomalously High Melting Temperature of Bilayer Ice
N. Kastelowitz, Jessica C. Johnston and V. Molinero, J. Chem. Phys., 132 (2010), 124511.

  • The results of this work were disseminated in the article “Immer mehr bizarre Eigenarten beim Wasser entdeckt” (More and more bizarre quirks found in water) by the German newspaper Die Welt on June 30th 2010.

Freezing, Melting and Structure of Ice in a Hydrophilic Nanopore
E.B. Moore, E. de la Llave, K. Welke, D. A. Scherlis and V. Molinero, Phys. Chem. Chem. Phys., 12 (2010), 4124-4134.

2009

Coarse-grained Ions Without Charges: Reproducing the Solvation Structure of NaCl in water using Short-Ranged Potentials
R. DeMille and V. Molinero, J. Chem. Phys., 131, (2009), 034107.

Thermodynamic Stability And Growth Of Guest-Free Clathrate Hydrates, A Low-Density Crystal Phase Of Water
L. C. Jacobson, W. Hujo and V. Molinero, J. Phys. Chem. B, 113 (2009), 10298–10307.

Growing correlation length in supercooled water
E. B. Moore and V. Molinero, J. Chem. Phys., 130, (2009), 244505.

  • J. Chem. Phys. Editor’s choice 2009.
  • Selected for the 80th Anniversary Collection of J. Chem. Phys.

Water modeled as an intermediate element between carbon and silicon
V. Molinero, E. B. Moore, J. Phys. Chem. B, 113 (2009), 4008. [invited]

2008

Electron Microscopy Study of Germanium Glass Vitrified by High Pressure Melt-Quench
V. C. Solomon, M. H, Bhat, V. Molinero, E. Soignard, , S. Sastry, J. L Yarger, and C. A. Angell, Microsc. Microanal., 14 Suppl 2 (2008), 1138-1139.

2007

"Vitrification of a monatomic metallic liquid"
M. H, Bhat, V. Molinero, E. Soignard, S. Sastry, J. L Yarger, and C. A. Angell, Nature, 448 (2007), 787-790.