Výsledky vyhledávání - "Larentzos JP"

Akademický článek

Maximum Entropy Theory of Multiscale Coarse-Graining via Matching Thermodynamic Forces: Application to a Molecular Crystal (TATB).

Autor: Izvekov S; U.S. Army DEVCOM Army Research Laboratory, Aberdeen Proving Ground, Maryland 21005, United States., Kroonblawd MP; Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550, United States., Larentzos JP; U.S. Army DEVCOM Army Research Laboratory, Aberdeen Proving Ground, Maryland 21005, United States., Brennan JK; U.S. Army DEVCOM Army Research Laboratory, Aberdeen Proving Ground, Maryland 21005, United States., Rice BM; U.S. Army DEVCOM Army Research Laboratory, Aberdeen Proving Ground, Maryland 21005, United States.

Publikováno v: The journal of physical chemistry. B [J Phys Chem B] 2024 Mar 28; Vol. 128 (12), pp. 2955-2971. Date of Electronic Publication: 2024 Mar 15.

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Akademický článek

Green-Kubo expressions for transport coefficients from dissipative particle dynamics simulations revisited.

Autor: Malaspina DC; Departament d'Enginyeria Química, ETSEQ, Universitat Rovira i Virgili, Tarragona 43007, Spain. josep.bonet@urv.cat., Lísal M; Research Group of Molecular and Mesoscopic Modelling, The Czech Academy of Sciences, Institute of Chemical Process Fundamentals, Prague 16500, Czech Republic.; Department of Physics, Faculty of Science, Jan Evangelista Purkyně University in Ústí nad Labem, Ústí n. Lab. 40096, Czech Republic., Larentzos JP; U.S. Army Combat Capabilities Development Command (DEVCOM) Army Research Laboratory, Aberdeen Proving Ground, MD 21005, USA., Brennan JK; U.S. Army Combat Capabilities Development Command (DEVCOM) Army Research Laboratory, Aberdeen Proving Ground, MD 21005, USA., Mackie AD; Departament d'Enginyeria Química, ETSEQ, Universitat Rovira i Virgili, Tarragona 43007, Spain. josep.bonet@urv.cat., Avalos JB; Departament d'Enginyeria Química, ETSEQ, Universitat Rovira i Virgili, Tarragona 43007, Spain. josep.bonet@urv.cat.

Publikováno v: Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2024 Jan 03; Vol. 26 (2), pp. 1328-1339. Date of Electronic Publication: 2024 Jan 03.

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Akademický článek

Transport coefficients from Einstein-Helfand relations using standard and energy-conserving dissipative particle dynamics methods.

Autor: Malaspina DC; Departament d'Enginyeria Química, ETSEQ, Universitat Rovira i Virgili, Tarragona 43007, Spain. josep.bonet@urv.cat., Lísal M; Department of Molecular and Mesoscopic Modelling, The Czech Academy of Sciences, Institute of Chemical Process Fundamentals, Prague 16501, Czech Republic.; Department of Physics, Faculty of Science, Jan Evangelista Purkyně University in Ústí nad Labem, Ústí n. Lab., Czech Republic., Larentzos JP; U.S. Army Combat Capabilities Development Command (DEVCOM) Army Research Laboratory, Aberdeen Proving Ground, MD 21005, USA., Brennan JK; U.S. Army Combat Capabilities Development Command (DEVCOM) Army Research Laboratory, Aberdeen Proving Ground, MD 21005, USA., Mackie AD; Departament d'Enginyeria Química, ETSEQ, Universitat Rovira i Virgili, Tarragona 43007, Spain. josep.bonet@urv.cat., Avalos JB; Departament d'Enginyeria Química, ETSEQ, Universitat Rovira i Virgili, Tarragona 43007, Spain. josep.bonet@urv.cat.

Publikováno v: Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2023 May 03; Vol. 25 (17), pp. 12025-12040. Date of Electronic Publication: 2023 May 03.

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Akademický článek

A coarse-grain reactive model of RDX: Molecular resolution at the μm scale.

Autor: Lee BH; School of Materials Engineering and Birck Nanotechnology Center, Purdue University, West Lafayette, Indiana 47907, USA., Sakano MN; School of Materials Engineering and Birck Nanotechnology Center, Purdue University, West Lafayette, Indiana 47907, USA., Larentzos JP; U.S. Army Combat Capabilities Development Command (DEVCOM) Army Research Laboratory, Aberdeen Proving Ground, Maryland 21005, USA., Brennan JK; U.S. Army Combat Capabilities Development Command (DEVCOM) Army Research Laboratory, Aberdeen Proving Ground, Maryland 21005, USA., Strachan A; School of Materials Engineering and Birck Nanotechnology Center, Purdue University, West Lafayette, Indiana 47907, USA.

Publikováno v: The Journal of chemical physics [J Chem Phys] 2023 Jan 14; Vol. 158 (2), pp. 024702.

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Akademický článek

Generalized Energy-Conserving Dissipative Particle Dynamics with Mass Transfer. Part 1: Theoretical Foundation and Algorithm.

Autor: Avalos JB; Department d'Enginyeria Química, ETSEQ, Universitat Rovira i Virgili, Tarragona 43007 Spain., Lísal M; Department of Molecular and Mesoscopic Modeling, The Czech Academy of Sciences, Institute of Chemical Process Fundamentals, Prague 165 01 Czech Republic.; Department of Physics, Faculty of Science, J. E. Purkyně University, Ústí nad Labem, 40096 Czech Republic., Larentzos JP; U.S. Army Combat Capabilities Development Command (DEVCOM) Army Research Laboratory, Aberdeen Proving Ground, Maryland 21005 United States., Mackie AD; Department d'Enginyeria Química, ETSEQ, Universitat Rovira i Virgili, Tarragona 43007 Spain., Brennan JK; U.S. Army Combat Capabilities Development Command (DEVCOM) Army Research Laboratory, Aberdeen Proving Ground, Maryland 21005 United States.

Publikováno v: Journal of chemical theory and computation [J Chem Theory Comput] 2022 Dec 13; Vol. 18 (12), pp. 7639-7652. Date of Electronic Publication: 2022 Oct 28.

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Akademický článek

Generalized Energy-Conserving Dissipative Particle Dynamics with Mass Transfer. Part 2: Applications and Demonstrations.

Autor: Lísal M; Department of Molecular and Mesoscopic Modelling, The Czech Academy of Sciences, Institute of Chemical Process Fundamentals, Prague 165 01, Czech Republic.; Department of Physics, Faculty of Science, J. E. Purkyně University, Ústí nad Labem 400 96, Czech Republic., Avalos JB; Department d'Enginyeria Química, ETSEQ, Universitat Rovira i Virgili, Tarragona 43007 Spain., Larentzos JP; U.S. Army Combat Capabilities Development Command (DEVCOM) Army Research Laboratory, Aberdeen Proving Ground, Maryland, 21005 United States., Mackie AD; Department d'Enginyeria Química, ETSEQ, Universitat Rovira i Virgili, Tarragona 43007 Spain., Brennan JK; U.S. Army Combat Capabilities Development Command (DEVCOM) Army Research Laboratory, Aberdeen Proving Ground, Maryland, 21005 United States.

Publikováno v: Journal of chemical theory and computation [J Chem Theory Comput] 2022 Dec 13; Vol. 18 (12), pp. 7653-7670. Date of Electronic Publication: 2022 Nov 18.

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Akademický článek

Generalized Energy-Conserving Dissipative Particle Dynamics with Reactions.

Autor: Lísal M; Department of Molecular and Mesoscopic Modelling, The Czech Academy of Sciences, Institute of Chemical Process Fundamentals, Prague 165 01, Czech Republic.; Department of Physics, Faculty of Science, Jan Evangelista Purkyně University in Ústí nad Labem, Ústí n. Lab. 400 96, Czech Republic., Larentzos JP; U.S. Army Combat Capabilities Development Command (DEVCOM) Army Research Laboratory, Aberdeen Proving Ground, Maryland 21005, United States., Avalos JB; Departament d'Enginyeria Química, ETSEQ, Universitat Rovira i Virgili, Tarragona 43007, Spain., Mackie AD; Departament d'Enginyeria Química, ETSEQ, Universitat Rovira i Virgili, Tarragona 43007, Spain., Brennan JK; U.S. Army Combat Capabilities Development Command (DEVCOM) Army Research Laboratory, Aberdeen Proving Ground, Maryland 21005, United States.

Publikováno v: Journal of chemical theory and computation [J Chem Theory Comput] 2022 Apr 12; Vol. 18 (4), pp. 2503-2512. Date of Electronic Publication: 2022 Mar 16.

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