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1

On the use of the Verlet neighbor list in molecular dynamics

Ariel A. Chialvo, Pablo G. Debenedetti

Journal:

Computer Physics Communications

Year:

1990

Language:

english

File:

PDF, 799 KB

english, 1990

2

Ion pairing and counterion condensation in aqueous electrolyte and polyelectrolyte solutions: Insights from molecular simulation

Ariel A. Chialvo, J. Michael Simonson

Journal:

Journal of Molecular Liquids

Year:

2007

Language:

english

File:

PDF, 442 KB

english, 2007

3

Thermodynamic excess properties in binary fluid mixtures

Shukla, Keshawa P., Chialvo, Ariel A., Haile, James M.

Journal:

Industrial & Engineering Chemistry Research

Year:

1988

Language:

english

File:

PDF, 1010 KB

english, 1988

4

Surface Strain Effects on the Water–Graphene Interfacial and Confinement Behavior

Chialvo, Ariel A., Vlcek, Lukas, Cummings, Peter T.

Journal:

The Journal of Physical Chemistry C

Year:

2014

Language:

english

File:

PDF, 2.15 MB

english, 2014

5

Aqueous CO 2 Solutions at Silica Surfaces and within Nanopore Environments. Insights from Isobaric–Isothermal Molecular Dynamics

Chialvo, Ariel A., Vlcek, Lukas, Cole, David R.

Journal:

The Journal of Physical Chemistry C

Year:

2012

Language:

english

File:

PDF, 2.41 MB

english, 2012

6

Aqua Ions–Graphene Interfacial and Confinement Behavior: Insights from Isobaric–Isothermal Molecular Dynamics

Chialvo, Ariel A., Cummings, Peter T.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 6.17 MB

english, 2011

7

Computer simulation of the 13 crystalline phases of ice

Baranyai, András, Bartók, Albert, Chialvo, Ariel A.

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 337 KB

english, 2005

8

Determination of excess Gibbs free energy from computer simulation by the single charging-integral approach. I. Theory

Chialvo, Ariel Augusto

Journal:

The Journal of Chemical Physics

Year:

1990

Language:

english

File:

PDF, 695 KB

english, 1990

9

Polarization behavior of water in extreme aqueous environments: A molecular dynamics study based on the Gaussian charge polarizable water model

Chialvo, Ariel A., Horita, Juske

Journal:

The Journal of Chemical Physics

Year:

2010

Language:

english

File:

PDF, 2.30 MB

english, 2010

10

Vapor–Liquid Equilibrium and Polarization Behavior of the GCP Water Model: Gaussian Charge-on-Spring versus Dipole Self-Consistent Field Approaches to Induced Polarization

Chialvo, Ariel A., Moucka, Filip, Vlcek, Lukas, Nezbeda, Ivo

Journal:

Journal of Physical Chemistry B

Year:

2015

Language:

english

File:

PDF, 1.77 MB

english, 2015

11

Toward the understanding of hydration phenomena in aqueous electrolytes from the interplay of theory, molecular simulation, and experiment

Chialvo, Ariel A., Vlcek, Lukas

Journal:

Fluid Phase Equilibria

Year:

2015

Language:

english

File:

PDF, 2.71 MB

english, 2015

12

Compounding effects of fluid confinement and surface strain on the wet–dry transition, thermodynamic response, and dynamics of water–graphene systems

Chialvo, Ariel A., Vlcek, Lukas, Cummings, Peter T.

Journal:

Molecular Physics

Year:

2015

Language:

english

File:

PDF, 865 KB

english, 2015

13

On fundamentally-based and thermodynamically-consistent description of dilute multicomponent solutions: Formal results, microscopic interpretations, and modeling implications

Chialvo, Ariel A.

Journal:

Fluid Phase Equilibria

Year:

2017

Language:

english

File:

PDF, 565 KB

english, 2017

14

Solvation behavior of solutes in dilute solutions novel formal results, rules of thumb, and potential modeling pitfalls

Chialvo, Ariel A., Crisalle, Oscar D.

Journal:

Fluid Phase Equilibria

Year:

2019

Language:

english

File:

PDF, 869 KB

english, 2019

15

Solute-induced effects on the structure and thermodynamics of infinitely dilute mixtures

Ariel A. Chialvo, Peter T. Cummings

Journal:

Year:

1994

Language:

english

File:

PDF, 1.30 MB

english, 1994

16

Solvation thermodynamics of gas solubility at sub- and near-critical conditions

Ariel A. Chialvo, Yu V. Kalyuzhnyi, Peter T. Cummings

Journal:

Year:

1996

Language:

english

File:

PDF, 1.16 MB

english, 1996

17

ChemInform Abstract: Molecular-Based Modeling of Water and Aqueous Solutions at Supercritical Conditions

Ariel A. Chialvo, Peter T. Cummings

Journal:

Year:

1999

File:

PDF, 25 KB

1999

18

On the performance of an automated Verlet neighbor list algorithm for large systems on a vector processor

Ariel A. Chialvo, Pablo G. Debenedetti

Journal:

Computer Physics Communications

Year:

1991

Language:

english

File:

PDF, 280 KB

english, 1991

19

Accurate calculation of excess thermal, infinite dilution, and related properties of liquid mixtures via molecular-based simulation

Ariel A. Chialvo

Journal:

Fluid Phase Equilibria

Year:

1993

Language:

english

File:

PDF, 599 KB

english, 1993

20

On the re-engineered TIP4P water models for the prediction of vapor–liquid equilibrium

Ariel A. Chialvo, Albert Bartók, András Baranyai

Journal:

Journal of Molecular Liquids

Year:

2006

Language:

english

File:

PDF, 341 KB

english, 2006

21

Testing the adequacy of simple water models at the opposite ends of the phase diagram

András Baranyai, Albert Bartók, Ariel A. Chialvo

Journal:

Journal of Molecular Liquids

Year:

2007

Language:

english

File:

PDF, 304 KB

english, 2007

22

The structure of water from 25°C to 457°C: comparison between neutron scattering and molecular simulation

Ariel A. Chialvo, Eric Yezdimer, Thomas Driesner, Peter T. Cummings, J.M. Simonson

Journal:

Chemical Physics

Year:

2000

Language:

english

File:

PDF, 567 KB

english, 2000

23

On the determination of the vapor–liquid envelope for polarizable models by Monte Carlo simulation

Milan Předota, Ariel A. Chialvo, Peter T. Cummings

Journal:

Fluid Phase Equilibria

Year:

2001

Language:

english

File:

PDF, 88 KB

english, 2001

24

Chain length effects on aqueous alkane solubility near the solvent’s critical point

Eric M. Yezdimer, Ariel A. Chialvo, Peter T. Cummings

Journal:

Fluid Phase Equilibria

Year:

2001

Language:

english

File:

PDF, 76 KB

english, 2001

25

Simple transferable intermolecular potential for the molecular simulation of water over wide ranges of state conditions

Ariel A. Chialvo, Peter T. Cummings

Journal:

Fluid Phase Equilibria

Year:

1998

Language:

english

File:

PDF, 155 KB

english, 1998

26

The Effect of Pore Connectivity on Water Adsorption Isotherms in Non-Activated Graphitic Nanopores

Alberto Striolo, Keith E. Gubbins, Ariel A. Chialvo, Peter T. Cummings

Journal:

Year:

2005

Language:

english

File:

PDF, 1.69 MB

english, 2005

27

Simulated Water Adsorption Isotherms in Hydrophilic and Hydrophobic Cylindrical Nanopores

Alberto Striolo, Pavanandan K. Naicker, Ariel A. Chialvo, Peter T. Cummings, Keith E. Gubbins

Journal:

Year:

2005

Language:

english

File:

PDF, 622 KB

english, 2005

28

Ion Pair Association in Extreme Aqueous Environments: Molecular-based and Electrical Conductance Approaches

Ariel A. Chialvo, Miroslaw S. Gruszkiewicz, J. Michael Simonson, Donald A. Palmer, David R. Cole

Journal:

Journal of Solution Chemistry

Year:

2009

Language:

english

File:

PDF, 1.40 MB

english, 2009

29

An automated Verlet neighbor list algorithm with a multiple time-step approach for the simulation of large systems

Ariel A. Chialvo, Pablo G. Debenedetti

Journal:

Computer Physics Communications

Year:

1992

Language:

english

File:

PDF, 682 KB

english, 1992

30

The influence of unlike molecule interaction parameters on liquid mixture excess properties

Johann Fischer, Dietmar Möller, Ariel Chialvo, James M. Haile

Journal:

Fluid Phase Equilibria

Year:

1989

Language:

english

File:

PDF, 549 KB

english, 1989

31

Modeling the effect of water vapor on the interfacial behavior of high-temperature air in contact with Fe20Cr surfaces

Ariel A. Chialvo, Michael P. Brady, James R. Keiser, David R. Cole

Journal:

Scripta Materialia

Year:

2011

Language:

english

File:

PDF, 497 KB

english, 2011

32

The structure of concentrated NiCl2 aqueous solutions: what is molecular simulation revealing about the neutron scattering methodologies?

CHIALVO, ARIEL A., SIMONSON, J. MICHAEL

Journal:

Molecular Physics

Year:

2002

Language:

english

File:

PDF, 762 KB

english, 2002

33

Temperature and density effects on the high temperature ionic speciation in dilute Na+/Cl− aqueous solutions

Chialvo, Ariel A., Cummings, Peter T., Simonson, J. M., Mesmer, R. E.

Journal:

The Journal of Chemical Physics

Year:

1996

Language:

english

File:

PDF, 443 KB

english, 1996

34

The structure of CaCl[sub 2] aqueous solutions over a wide range of concentration. Interpretation of diffraction experiments via molecular simulation

Chialvo, Ariel A., Simonson, J. Michael

Journal:

The Journal of Chemical Physics

Year:

2003

Language:

english

File:

PDF, 453 KB

english, 2003

35

Molecular dynamics study of solute-solute microstructure in attractive and repulsive supercritical mixtures

Chialvo, Ariel A., Debenedetti, Pablo G.

Journal:

Industrial & Engineering Chemistry Research

Year:

1992

Language:

english

File:

PDF, 821 KB

english, 1992

36

Brain Organization into Resting State Networks Emerges at Criticality on a Model of the Human Connectome

Haimovici, Ariel, Tagliazucchi, Enzo, Balenzuela, Pablo, Chialvo, Dante R.

Journal:

Physical Review Letters

Year:

2013

Language:

english

File:

PDF, 939 KB

english, 2013

37

Simulated water adsorption in chemically heterogeneous carbon nanotubes

Striolo, Alberto, Chialvo, Ariel A., Cummings, Peter T., Gubbins, Keith E.

Journal:

The Journal of Chemical Physics

Year:

2006

Language:

english

File:

PDF, 1.21 MB

english, 2006

38

Simulated water adsorption isotherms in carbon nanopores

Striolo, Alberto, Gubbins, Keith E., Chialvo, Ariel A., Cummings, Peter T.

Journal:

Molecular Physics

Year:

2004

Language:

english

File:

PDF, 613 KB

english, 2004

39

Ion-Pair Association in Ultrasupercritical Aqueous Environments: Successful Interplay among Conductance Experiments, Theory, and Molecular Simulations †

Chialvo, Ariel A., Gruszkiewicz, Miroslaw S., Cole, David R.

Journal:

Journal of Chemical & Engineering Data

Year:

2010

Language:

english

File:

PDF, 1.37 MB

english, 2010

40

Correspondence between Cluster-Ion and Bulk Solution Thermodynamic Properties: On the Validity of the Cluster-Pair-Based Approximation

Vlcek, Lukas, Chialvo, Ariel A., Simonson, J. Michael

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.39 MB

english, 2013

41

Surface Corrugation Effects on the Water–Graphene Interfacial and Confinement Behavior

Chialvo, Ariel A., Vlcek, Lukas, Cummings, Peter T.

Journal:

The Journal of Physical Chemistry C

Year:

2013

Language:

english

File:

PDF, 2.48 MB

english, 2013

42

Molecular Dynamics Simulation of the Interfacial Behavior of Short-Chain Polystyrene Sulfonate Aqueous Solutions in Contact with Graphene Surfaces in the Presence of Multivalent Cations

Chialvo, Ariel A., Simonson, J. Michael

Journal:

The Journal of Physical Chemistry C

Year:

2008

Language:

english

File:

PDF, 2.57 MB

english, 2008

43

Liquid-vapor equilibrium isotopic fractionation of water: How well can classical water models predict it?

Chialvo, Ariel A., Horita, Juske

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 1.50 MB

english, 2009

44

Water Adsorption in Carbon-Slit Nanopores

Striolo, Alberto, Chialvo, Ariel A., Cummings, Peter T., Gubbins, Keith E.

Journal:

Year:

2003

Language:

english

File:

PDF, 464 KB

english, 2003

45

Effect of the Range of Interactions on the Properties of Fluids. Phase Equilibria in Pure Carbon Dioxide, Acetone, Methanol, and Water

Kettler, Matthias, Nezbeda, Ivo, Chialvo, Ariel A., Cummings, Peter T.

Journal:

Journal of Physical Chemistry B

Year:

2002

Language:

english

File:

PDF, 130 KB

english, 2002

46

Determination of the Gibbs Free Energy of Gas Replacement in SI Clathrate Hydrates by Molecular Simulation

Yezdimer, Eric M., Cummings, Peter T., Chialvo, Ariel A.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 77 KB

english, 2002

47

Solvation Behavior of Short-Chain Polystyrene Sulfonate in Aqueous Electrolyte Solutions: A Molecular Dynamics Study

Chialvo, Ariel A., Simonson, J. Michael

Journal:

Journal of Physical Chemistry B

Year:

2005

Language:

english

File:

PDF, 213 KB

english, 2005

48

Effect of the Range of Interactions on the Properties of Fluids. 2. Structure and Phase Behavior of Acetonitrile, Hydrogen Fluoride, and Formic Acid

Chialvo, Ariel A., Kettler, Matthias, Nezbeda, Ivo

Journal:

Journal of Physical Chemistry B

Year:

2005

Language:

english

File:

PDF, 392 KB

english, 2005

49

Examination of Chain Length Effects on the Solubility of Alkanes in Near-Critical and Supercritical Aqueous Solutions

Yezdimer, Eric M., Chialvo, Ariel A., Cummings, Peter T.

Journal:

Journal of Physical Chemistry B

Year:

2001

Language:

english

File:

PDF, 78 KB

english, 2001

50

Optimized Unlike-Pair Interactions for Water–Carbon Dioxide Mixtures Described by the SPC/E and EPM2 Models

Vlcek, Lukas, Chialvo, Ariel A., Cole, David R.

Journal:

Journal of Physical Chemistry B

Year:

2011

Language:

english

File:

PDF, 2.20 MB

english, 2011