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51

Molecular simulation of shale gas adsorption onto overmature type II model kerogen with control microporosity

Michalec, Lukáš, Lísal, Martin

Journal:

Molecular Physics

Year:

2016

Language:

english

File:

PDF, 2.63 MB

english, 2016

52

AIP Conference Proceedings [Author(s) SHOCK COMPRESSION OF CONDENSED MATTER - 2015: Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter - Tampa Bay, Florida, USA (14–19 June 2015)] - Hierarchical multiscale framework for materials modeling: Equation of state implementation and application to a Taylor anvil impact test of RDX

Barnes, Brian C., Spear, Carrie E., Leiter, Ken W., Becker, Richard, Knap, Jaroslaw, Lísal, Martin, Brennan, John K.

Year:

2017

Language:

english

File:

PDF, 291 KB

english, 2017

53

Effect of preferential solvation of polymer chains on vapor-pressure osmometry results. Computer simulation study

Svoboda, Martin, Lísal, Martin, Limpouchová, Zuzana, Procházka, Karel

Journal:

International Journal of Polymer Analysis and Characterization

Year:

2018

Language:

english

File:

PDF, 866 KB

english, 2018

54

Surface segregation in a binary mixture of ionic liquids: Comparison between high-resolution RBS measurements and moleculardynamics simulations

Nakajima, Kaoru, Nakanishi, Shunto, Chval, Zdeněk, Lísal, Martin, Kimura, Kenji

Journal:

The Journal of Chemical Physics

Year:

2016

Language:

english

File:

PDF, 773 KB

english, 2016

55

Molecular-level simulations of chemical reaction equilibrium for nitric oxide dimerization reaction in disordered nanoporous carbons

Martin Lísal, Paolo Cosoli, William R. Smith, Surendra K. Jain, Keith E. Gubbins

Journal:

Fluid Phase Equilibria

Year:

2008

Language:

english

File:

PDF, 1.76 MB

english, 2008

56

Parallel implementation of isothermal and isoenergetic Dissipative Particle Dynamics using Shardlow-like splitting algorithms

Larentzos, James P., Brennan, John K., Moore, Joshua D., Lísal, Martin, Mattson, William D.

Journal:

Computer Physics Communications

Year:

2014

Language:

english

File:

PDF, 1.19 MB

english, 2014

57

Dissipative Particle Dynamics Study of the pH-Dependent Behavior of Poly(2-vinylpyridine)- block -poly(ethylene oxide) Diblock Copolymer in Aqueous Buffers

Posel, Zbyšek, Limpouchová, Zuzana, Šindelka, Karel, Lísal, Martin, Procházka, Karel

Journal:

Year:

2014

Language:

english

File:

PDF, 2.05 MB

english, 2014

58

Formation of Spherical Micelles in a supercritical Solvent: Lattice Monte Carlo Simulation and Multicomponent Solution Model

LÍsal, Martin, Hall, Carol K., Gubbins, Keith E., Panagiotopoulos, Athanassios Z.

Journal:

Molecular Simulation

Year:

2003

Language:

english

File:

PDF, 448 KB

english, 2003

59

Highly scalable discrete-particle simulations with novel coarse-graining: accessing the microscale

Mattox, Timothy I., Larentzos, James P., Moore, Stan G., Stone, Christopher P., Ibanez, Daniel A., Thompson, Aidan P., Lísal, Martin, Brennan, John K., Plimpton, Steven J.

Journal:

Molecular Physics

Year:

2018

Language:

english

File:

PDF, 3.18 MB

english, 2018

60

Dissipative particle dynamics with reactions: Application to RDX decomposition

Lísal, Martin, Larentzos, James P., Sellers, Michael S., Schweigert, Igor V., Brennan, John K.

Journal:

The Journal of Chemical Physics

Year:

2019

Language:

english

File:

PDF, 2.30 MB

english, 2019

61

Interplay between microscopic and macroscopic phase separations in ternary polymer melts: Insight from mesoscale modelling

Zbyšek Posel, Martin Lísal, John K. Brennan

Journal:

Fluid Phase Equilibria

Year:

2009

Language:

english

File:

PDF, 5.08 MB

english, 2009

62

AIP Conference Proceedings [Author(s) SHOCK COMPRESSION OF CONDENSED MATTER - 2015: Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter - Tampa Bay, Florida, USA (14–19 June 2015)] - Shock simulations of a single-site coarse-grain RDX model using the dissipative particle dynamics method with reactivity

Sellers, Michael S., Lísal, Martin, Schweigert, Igor, Larentzos, James P., Brennan, John K.

Year:

2017

Language:

english

File:

PDF, 1.29 MB

english, 2017

63

Direct Monte Carlo simulation methods for nonreacting and reacting systems at fixed total internal energy or enthalpy

Smith, William R., Lísal, Martin

Journal:

Physical Review E

Year:

2002

Language:

english

File:

PDF, 40 KB

english, 2002

64

Vapor−Liquid Equilibria in Five-Site (TIP5P) Models of Water

Lísal, Martin, Nezbeda, Ivo, Smith, William R.

Journal:

Journal of Physical Chemistry B

Year:

2004

Language:

english

File:

PDF, 40 KB

english, 2004

65

Wetting properties of molecularly rough surfaces

Svoboda, Martin, Malijevský, Alexandr, Lísal, Martin

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 9.01 MB

english, 2015

66

Free-energy Calculations Using Classical Molecular Simulation: Application to the Determination of the Melting Point and Chemical Potential of a Flexible RDX Model

Sellers, Michael S, Lisal, Martin, Brennan, John K

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.20 MB

english, 2015

67

A molecular simulation study of adsorption of nitrogen and methane in titanium silicate (ETS-4)

Siperstein, Flor R., Lísal, Martin, Brennan, John K.

Journal:

Collection of Czechoslovak Chemical Communications

Year:

2010

Language:

english

File:

PDF, 1.34 MB

english, 2010

68

Analysis of Henry’s constant for carbon dioxide in water via Monte Carlo simulation

Martin Lísal, William R. Smith, Karel Aim

Journal:

Fluid Phase Equilibria

Year:

2004

Language:

english

File:

PDF, 243 KB

english, 2004

69

Time-Reversible Velocity Predictors for Verlet Integration with Velocity-Dependent Right-Hand Side

Kolafa, Jiří, Lísal, Martin

Journal:

Journal of Chemical Theory and Computation

Year:

2011

Language:

english

File:

PDF, 2.01 MB

english, 2011

70

The electrostatic co-assembly in non-stoichiometric aqueous mixtures of copolymers composed of one neutral water-soluble and one polyelectrolyte (either positively or negatively charged) block: a dissipative particle dynamics study

Šindelka, Karel, Limpouchová, Zuzana, Lísal, Martin, Procházka, Karel

Journal:

Physical Chemistry Chemical Physics

Year:

2016

Language:

english

File:

PDF, 2.27 MB

english, 2016

71

Surface structures of binary mixture of ionic liquids

Nakajima, Kaoru, Nakanishi, Shunto, Lísal, Martin, Kimura, Kenji

Journal:

Journal of Molecular Liquids

Year:

2017

Language:

english

File:

PDF, 914 KB

english, 2017

72

Controlled Transport of Flexible Polymers in Slit and Cylindrical Pores Coated with Polymer Brushes: Insight from Dissipative Particle Dynamics

Posel, Zbyšek, Svoboda, Martin, Lísal, Martin

Journal:

Journal of Nanoscience and Nanotechnology

Year:

2019

Language:

english

File:

PDF, 4.79 MB

english, 2019

73

Monte Carlo adiabatic simulation of equilibrium reacting systems: The ammonia synthesis reaction

Martin Lísal, Magdalena Bendová, William R. Smith

Journal:

Fluid Phase Equilibria

Year:

2005

Language:

english

File:

PDF, 261 KB

english, 2005

74

Molecular Simulations of Aqueous Electrolyte Solubility: 1. The Expanded-Ensemble Osmotic Molecular Dynamics Method for the Solution Phase

Lísal, Martin, Smith, William R., Kolafa, Jiří

Journal:

Journal of Physical Chemistry B

Year:

2005

Language:

english

File:

PDF, 144 KB

english, 2005

75

Coarse-Grain Model Simulations of Nonequilibrium Dynamics in Heterogeneous Materials

Brennan, John K., Lísal, Martin, Moore, Joshua D., Izvekov, Sergei, Schweigert, Igor V., Larentzos, James P.

Journal:

The Journal of Physical Chemistry Letters

Year:

2014

Language:

english

File:

PDF, 656 KB

english, 2014

76

Direct Evaluation of Solid–Liquid Equilibria by Molecular Dynamics Using Gibbs-Duhem Integration

Lísal, Martin, Vacek, Václav

Journal:

Molecular Simulation

Year:

1997

Language:

english

File:

PDF, 775 KB

english, 1997

77

AIP Conference Proceedings [AIP SHOCK COMPRESSION OF CONDENSED MATTER - 2011: Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter - Chicago, Illinois (26 June–1 July 2011)] - Particle based multiscale modeling of the dynamic response of RDX

Moore, Joshua D., Izvekov, Sergei, Lisal, Martin, Brennan, John K

Year:

2012

Language:

english

File:

PDF, 165 KB

english, 2012

78

A coarse-grain force field for RDX: Density dependent and energy conserving

Moore, Joshua D., Barnes, Brian C., Izvekov, Sergei, Lísal, Martin, Sellers, Michael S., Taylor, DeCarlos E., Brennan, John K.

Journal:

The Journal of Chemical Physics

Year:

2016

Language:

english

File:

PDF, 2.33 MB

english, 2016

79

Modeling hierarchically structured nanoparticle/diblock copolymer systems

Posel, Zbyšek, Posocco, Paola, Fermeglia, Maurizio, Lísal, Martin, Pricl, Sabrina

Journal:

Year:

2013

Language:

english

File:

PDF, 1.12 MB

english, 2013

80

Surface structure of imidazolium-based ionic liquids: Quantitative comparison between simulations and high-resolution RBS measurements

Nakajima, Kaoru, Nakanishi, Shunto, Lísal, Martin, Kimura, Kenji

Journal:

The Journal of Chemical Physics

Year:

2016

Language:

english

File:

PDF, 887 KB

english, 2016

81

Generalised dissipative particle dynamics with energy conservation: density- and temperature-dependent potentials

Avalos, Josep Bonet, Lísal, Martin, Larentzos, James P., Mackie, Allan D., Brennan, John K.

Journal:

Physical Chemistry Chemical Physics

Year:

2019

File:

PDF, 2.84 MB

2019

82

Molecular Dynamics of Graphene-Electrolyte Interface: Interfacial Solution Structure and Molecular Diffusion

Dockal, Jan, Moucka, Filip, Lisal, Martin

Journal:

The Journal of Physical Chemistry C

Year:

2019

Language:

english

File:

PDF, 32.60 MB

english, 2019

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