Lísal Martin

Avalos, J.B., Lísal, Martin, Larentzos, J.P., Mackie, A.D., Brennan, J.K. Generalised dissipative particle dynamics with energy conservation: density- and temperature dependent potentials. Physical Chemistry Chemical Physics. 2019, 21(45), 24891-24911. ISSN 1463-9076
doi: 10.1039/c9cp04404c.
http://hdl.handle.net/11104/0305539
Permanent link: http://hdl.handle.net/11104/0305539

Barnes, B.C., Spear, C.E., Leiter, K.W., Becker, R., Knap, J., Lísal, Martin, Brennan, J.K. Hierarchical Multiscale Framework for Materials Modeling: Equation of State Implementation and Application to a Taylor Anvil Impact Test of RDX. In: AIP Conference Proceedings. Vol. 1793. MELVILLE: AIP Publishing, 2017, č. článku UNSP 040008. ISBN 978-0-7354-1457-0. ISSN 0094-243X
doi: 10.1063/1.4971607
Permanent link: http://hdl.handle.net/11104/0298208

Dočkal, J., Svoboda, Martin, Lísal, Martin, Moučka, Filip. A General Hydrogen Bonding Definition Based on Three-dimensional Spatial Distribution Functions and Its Extension to Quantitative Structural Analysis of Solutions and General Intermolecular Bonds. Journal of Molecular Liquids. 2019, 281(MAY 1), 225-235. ISSN 0167-7322
doi: 10.1016/j.molliq.2019.02.036.
http://hdl.handle.net/11104/0294044
Permanent link: http://hdl.handle.net/11104/0294044

Dočkal, J., Moučka, F., Lísal, Martin. Molecular Dynamics of Graphene-Electrolyte Interface: Interfacial Solution Structure and Molecular Diffusion. Journal of Physical Chemistry C. 2019, 123(43), 26379-26396. ISSN 1932-7447
doi: 10.1021/acs.jpcc.9b07487.
http://hdl.handle.net/11104/0301849
Permanent link: http://hdl.handle.net/11104/0301849

Horsch, M.T., Chiacchiera, S., Seaton, M.A., Todorov, I.T., Šindelka, Karel, Lísal, Martin, Andreon, B., Kaiser, E.B., Mogni, G., Goldbeck, G., Kunze, R., Summer, G., Fiseni, A., Brüning, H., Schiffels, P., Cavalcanti, W.L. Ontologies for the Virtual Materials Marketplace. Künstliche Intelligenz. 2020(x)x(x)(x)x-xx. ISSN 0933-1875
doi: 10.1007/s13218-020-00648-9
Permanent link: http://hdl.handle.net/11104/0307836

Larentzos, J.P., Mansell, J.M., Lísal, Martin, Brennan, J.K. Coarse-grain Modelling Using an Equation-of-State Many-Body Potential: Application to Fuid Mixtures at High Temperature and High Pressure. Molecular Physics. 2018, 16(21-22), 3271-3282. ISSN 0026-8976
doi: 10.1080/00268976.2018.1459920
Permanent link: http://hdl.handle.net/11104/0286751

Lísal, Martin, Šindelka, K., Suchá, L., Limpouchová, Z., Procházka, K. Dissipative Particle Dynamics Simulations of Polyelectrolyte Self-Assemblies. Methods with Explicit Electrostatics. Polymer Science Series C. 2017, 59(1), 77-101. ISSN 1811-2382
doi: 10.1134/S1811238217010052
Permanent link: http://hdl.handle.net/11104/0273965

Lísal, Martin, Larentzos, J.P., Sellers, M.S., Schweigert, I.V., Brennan, J.K. Dissipative Particle Dynamics with Reactions: Application to RDX Decomposition. Journal of Chemical Physics. 2019, 151(11), 114112. ISSN 0021-9606
doi: 10.1063/1.5117904.
http://hdl.handle.net/11104/0299814
Permanent link: http://hdl.handle.net/11104/0299814

Lísal, Martin, Limpouchová, Z., Procházka, K. The Self-Assembly of Copolymers with One Hydrophobic and One Polyelectrolyte Block in Aqueous Media: A Dissipative Particle Dynamics Study. Physical Chemistry Chemical Physics. 2016, 18(24), 16127-16136. ISSN 1463-9076
doi: 10.1039/c6cp00341a
Permanent link: http://hdl.handle.net/11104/0262315

Mattox, T.I., Larentzos, J.P., Moore, S.G., Stone, Ch.P., Ibanez, D.A., Thompson, A.P., Lísal, Martin, Brennan, J.K., Plimpton, S.J. Highly Scalable Discrete-particle Simulations with Novel Coarse-graining: Accessing the Microscale. Molecular Physics. 2018, 116(15-16), 2061-2069. ISSN 0026-8976
doi: 10.1080/00268976.2018.1471532
Permanent link: http://hdl.handle.net/11104/0285491

Michalec, Lukáš, Lísal, Martin. Molecular Simulation of Shale Gas Adsorption onto Overmature Type II Model Kerogen with Control Microporosity. Molecular Physics. 2017, 115(9-12), 1086-1103. ISSN 0026-8976
doi: 10.1080/00268976.2016.1243739
Permanent link: http://hdl.handle.net/11104/0272034

Michalec, Lukáš, Lísal, Martin. Organic Matter of Shale: Insight from Atomistic Simulations. In: Macedo, M.E., ed. Book of Abstracts. Porto: Facultade de Engenharia da Universidade do Porto, 2016, II - P53. ISBN 978-989-20-6695-0.
Permanent link: http://hdl.handle.net/11104/0260574

Moore, J.D., Barnes, B.C., Izvekov, S., Lísal, Martin, Sellers, M.S., Taylor, D.E., Brennan, J.K. A Coarse-grain Force Field for RDX: Density Dependent and Eergy Conserving. Journal of Chemical Physics. 2016, 144(10), 104501. ISSN 0021-9606
doi: 10.1063/1.4942520
Permanent link: http://hdl.handle.net/11104/0260950

Moreno, N., Perilla, J.E., Colina, C.M., Lísal, Martin. Mucin Aggregation from a Rod-like Meso-Scale Model. Molecular Physics. 2015, 113(9-10), 898-909. ISSN 0026-8976
doi: 10.1080/00268976.2015.1023750
Permanent link: http://hdl.handle.net/11104/0247936

Moučka, Filip, Kolafa, J., Lísal, Martin, Smith, W. R. Chemical Potentials of Alkaline Earth Metal Halide Aqueous Electrolytes and Solubility of Their Hydrates by Molecular Simulation: Application to CaCl2, Antarcticite, and Sinjarite. Journal of Chemical Physics. 2018, 148(22), 222832. ISSN 0021-9606
doi: 10.1063/1.5024212
Permanent link: http://hdl.handle.net/11104/0285746

Moučka, Filip, Svoboda, Martin, Lísal, Martin. Modelling Aqueous Solubility of Sodium Chloride in Clays at Thermodynamic Conditions of Hydraulic Fracturing by Molecular Simulations. Physical Chemistry Chemical Physics. 2017, 19(JUL 7), 16586-16599. ISSN 1463-9076
doi: 10.1039/c7cp02121f
Permanent link: http://hdl.handle.net/11104/0272579

Nakajima, K., Zolboo, E., Ohashi, T., Lísal, Martin, Kimura, K. Perfect Composition Depth Profiling of Ionic Liquid Surfaces Using High-Resolution RBS/ERDA. Analytical Sciences. 2016, 32(10), 1089-1094. ISSN 0910-6340
doi: 10.2116/analsci.32.1089
Permanent link: http://hdl.handle.net/11104/0264574

Nakajima, K., Nakanishi, S., Chval, Z., Lísal, Martin, Kimura, K. Surface Segregation in a Binary Mixture of Ionic Liquids: Comparison between High-Resolution RBS Measurements and Molecular Dynamics Simulations. Journal of Chemical Physics. 2016, 145(18), 184704. ISSN 0021-9606
doi: 10.1063/1.4967260
Permanent link: http://hdl.handle.net/11104/0266708

Nakajima, K., Lísal, Martin, Kimura, K. Surfaces of Ionic Liquids. In: Surface and Interface Science. Liquid and Biological Interfaces. Volume 7. Weinheim: Wiley-VCH Verlag GmbH, 2020, S. 351-389. ISBN 978-3-527-41159-7
doi: 10.1002/9783527680597.ch53
Permanent link: http://hdl.handle.net/11104/0304449

Nakajima, K., Nakanishi, S., Lísal, Martin, Kimura, K. Surface Structure of Imidazolium-based Ionic Liquids: Quantitative Comparison between Simulations and High-resolution RBS Measurements. Journal of Chemical Physics. 2016, 144(11), 114702. ISSN 0021-9606
doi: 10.1063/1.4943887
Permanent link: http://hdl.handle.net/11104/0260948

Nakajima, K., Nakanishi, S., Lísal, Martin, Kimura, K. Surface Structures of Binary Mixture of Ionic Liquids. Journal of Molecular Liquids. 2017, 230(MARCH), 542-549. ISSN 0167-7322
doi: 10.1016/j.molliq.2017.01.073
Permanent link: http://hdl.handle.net/11104/0269447

Planková, Barbora, Lísal, Martin. Molecular dynamics of aqueous salt solutions in clay nanopores under the thermodynamic conditions of hydraulic fracturing: Interplay between solution structure and molecular diffusion. Fluid Phase Equilibria. 2020, 505(FEB 1), 112355. ISSN 0378-3812
doi: 10.1016/j.fluid.2019.112355
Permanent link: http://hdl.handle.net/11104/0304459

Posel, Zbyšek, Svoboda, Martin, Limpouchová, Z., Lísal, Martin, Procházka, K. Adsorption of Amphiphilic Graft Copolymers in Solvents Selective for the Grafts on a Lyophobic Surface: a Coarse-Grained Simulation Study. Physical Chemistry Chemical Physics. 2018, 20(9), 6533-6547. ISSN 1463-9076
doi: 10.1039/c7cp08327k
Permanent link: http://hdl.handle.net/11104/0282091

Posel, Zbyšek, Svoboda, Martin, Lísal, Martin. Controlled Transport of Flexible Polymers in Slit and Cylindrical Pores Coated with Polymer Brushes: Insight from Dissipative Particle Dynamics. Journal of Nanoscience and Nanotechnology. 2019, 19(5), 2943-2949. ISSN 1533-4880
doi: 10.1166/jnn.2019.15865.
http://hdl.handle.net/11104/0294055
Permanent link: http://hdl.handle.net/11104/0294055

Posel, Zbyšek, Svoboda, Martin, Colina, C.M., Lísal, Martin. Flow and Aggregation of Rod-like Proteins in Slit and Cylindrical Pores Coated with Polymer Brushes: An Insight from Dissipative Particle Dynamics. Soft Matter. 2017, 13(8), 1634-1645. ISSN 1744-683X
doi: 10.1039/c6sm02751b
Permanent link: http://hdl.handle.net/11104/0269527

Posel, Zbyšek, Posocco, P., Lísal, Martin, Fermeglia, M., Pricl, S. Highly Grafted Polystyrene/polyvinylpyridine Polymer Gold Nanoparticles in a Good Solvent: Effects of Chain Length and Composition. Soft Matter. 2016, 12(15), 3600-3611. ISSN 1744-683X
doi: 10.1039/c5sm02867a
Permanent link: http://hdl.handle.net/11104/0258871

Procházka, K., Šindelka, K., Wang, X., Limpouchová, Z., Lísal, Martin. Self-assembly and Co-assembly of Block Polyelectrolytes in Aqueous Solutions. Dissipative Particle Dynamics with Explicit Electrostatics. Molecular Physics. 2016, 114(21), 3077-3092. ISSN 0026-8976
doi: 10.1080/00268976.2016.1225130
Permanent link: http://hdl.handle.net/11104/0266731

Rezlerová, Eliška, Zukal, Arnošt, Čejka, Jiří, Siperstein, F.R., Brennan, J.K., Lísal, Martin. Adsorption and Diffusion of C1 to C4 Alkanes in Dual-Porosity Zeolites by Molecular Simulations. Langmuir. 2017, 33(42), 11126-11137. ISSN 0743-7463
doi: 10.1021/acs.langmuir.7b01772
Permanent link: http://hdl.handle.net/11104/0276802

Sellers, M.S., Lísal, Martin, Brennan, J.K. Exponential-Six Potential Scaling for the Calculation of Tree Energies in Molecular Simulations. Molecular Physics. 2015, 113(1), 45-54. ISSN 0026-8976
doi: 10.1080/00268976.2014.942405
Permanent link: http://hdl.handle.net/11104/0246230

Sellers, M.S., Lísal, Martin, Brennan, J.K. Free-energy Calculations Using Classical Molecular Simulation: Application to the Determination of the Melting Point and Chemical Potential of a Flexible RDX Model. Physical Chemistry Chemical Physics. 2016, 18(11), 7841-7850. ISSN 1463-9076
doi: 10.1039/c5cp06164d
Permanent link: http://hdl.handle.net/11104/0260953

Sellers, M.S., Lísal, Martin, Schweigert, I., Larentzos, J.P., Brennan, J.K. Shock Simulations of a Single-Site Coarse-Grain RDX Model using the Dissipative Particle Dynamics Method with Reactivity. In: AIP Conference Proceedings. Vol. 1793. MELVILLE: AIP Publishing, 2017, č. článku UNSP 040008. ISBN 978-0-7354-1457-0. ISSN 0094-243X
doi: 10.1063/1.4971502
Permanent link: http://hdl.handle.net/11104/0298207

Svoboda, Martin, Lísal, Martin. Concentrated Aqueous Sodium Chloride Solution in Clays at Thermodynamic Conditions of Hydraulic Fracturing: Insight from Molecular Dynamics Simulations. Journal of Chemical Physics. 2018, 148(22), 222806. ISSN 0021-9606
doi: 10.1063/1.5017166
Permanent link: http://hdl.handle.net/11104/0282092

Svoboda, Martin, Lísal, Martin, Limpouchová, Z., Procházka, Karel. Effect of Preferential Solvation of Polymer Chains on Vapor-Pressure Osmometry Results. Computer Simulation Study. International Journal of Polymer Analysis and Characterization. 2018, 23(3), 244-251. ISSN 1023-666X
doi: 10.1080/1023666X.2018.1423726
Permanent link: http://hdl.handle.net/11104/0283478

Svoboda, Martin, Brennan, J. K., Lísal, Martin. Molecular Dynamics Simulation of Carbon Dioxide in Single-Walled Carbon Nanotubes in the Presence of Water: Structure and Diffusion Studies. Molecular Physics. 2015, 113(9-10), 1124-1136. ISSN 0026-8976
doi: 10.1080/00268976.2015.1005190
Permanent link: http://hdl.handle.net/11104/0247939

Svoboda, Martin, Moučka, Filip, Lísal, Martin. Saturated Aqueous NaCl Solution and Pure Water in Na-Montmorillonite Clay at Thermodynamic Conditions of Hydraulic Fracturing: Thermodynamics, Structure and Diffusion from Molecular Simulations. Journal of Molecular Liquids. 2018, 271(DEC), 490-500. ISSN 0167-7322
doi: 10.1016/j.molliq.2018.08.144
Permanent link: http://hdl.handle.net/11104/0287964

Svoboda, Martin, Malijevský, Alexandr, Lísal, Martin. Wetting Properties of Molecularly Rough Surfaces. Journal of Chemical Physics. 2015, 143(10), 104701. ISSN 0021-9606
doi: 10.1063/1.4930084
Permanent link: http://hdl.handle.net/11104/0250734

Šindelka, K., Limpouchová, Z., Lísal, Martin, Procházka, K. 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. Physical Chemistry Chemical Physics. 2016, 18(24), 16137-16151. ISSN 1463-9076
doi: 10.1039/c6cp01047d
Permanent link: http://hdl.handle.net/11104/0262311

Wang, X., Lísal, Martin, Procházka, K., Limpouchová, Z. Computer Study of Chromatographic Separation Process: A Monte Carlo Study of H-Shaped and Linear Homopolymers in Good Solvent. Macromolecules. 2016, 49(3), 1093-1102. ISSN 0024-9297
doi: 10.1021/acs.macromol.5b02327
Permanent link: http://hdl.handle.net/11104/0258416