Search results
- 1.0580367 - ÚCHP 2025 RIV GB eng J - Journal Article
Malaspina, D.C. - Lísal, Martin - Larentzos, J.P. - Brennan, J.K. - Mackie, A.D. - Bonet Avalos, J.
Green–Kubo expressions for transport coefficients from dissipative particle dynamics simulations revisited.
Physical Chemistry Chemical Physics. Roč. 26, č. 2 (2024), s. 1328-1339. ISSN 1463-9076. E-ISSN 1463-9084
Grant - others:ARO(US) W911NF-20-2-0227; ARO(US) W911NF-20-2-0203
Institutional support: RVO:67985858
Keywords : conservative * dissipative and random interactions * Einstein–Helfand formulas * stress tensor
OECD category: Physical chemistry
Impact factor: 3.3, year: 2022
Method of publishing: Limited access
Permanent Link: https://hdl.handle.net/11104/0349155File Download Size Commentary Version Access 0580367.pdf 0 1.2 MB Publisher’s postprint require - 2.0571358 - ÚCHP 2024 RIV GB eng J - Journal Article
Malaspina, D.C. - Lísal, Martin - Larentzos, J.P. - Brennan, J.K. - Mackie, A.D. - Avalos, J.B.
Transport coefficients from Einstein–Helfand relations using standard and energy-conserving dissipative particle dynamics methods.
Physical Chemistry Chemical Physics. Roč. 25, č. 17 (2023), s. 12025-12040. ISSN 1463-9076. E-ISSN 1463-9084
Grant - others:ARF(ES) W911NF-20-2-0227; ARF(ES) W911NF-20-2-0203; ERDF(ES) PID2021-122187NB-C33
Institutional support: RVO:67985858
Keywords : molecular dynamics * irreversible processes * statistical-mechanics
OECD category: Physical chemistry
Impact factor: 3.3, year: 2022
Method of publishing: Limited access
Permanent Link: https://hdl.handle.net/11104/0342599File Download Size Commentary Version Access pccp_25_12025-12040_2023.pdf 0 2.5 MB Publisher’s postprint require - 3.0564941 - ÚCHP 2023 RIV US eng J - Journal Article
Lísal, Martin - Avalos, J.B. - Larentzos, J.P. - Mackie, A.D. - Brennan, J.K.
Generalized Energy-Conserving Dissipative Particle Dynamics with Mass Transfer. Part 2: Applications and Demonstrations.
Journal of Chemical Theory and Computation. Roč. 18, č. 12 (2022), s. 7653-7670. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA ČR(CZ) GA21-27338S
EU Projects: European Commission(XE) 760907 - VIMPP
Grant - others:ARO(US) W911NF-20-2-0227; ARO(US) W911NF-20-2-0203; SM(ES) PRX19/00162
Institutional support: RVO:67985858
Keywords : high-temperature * simulation * conservation
OECD category: Physical chemistry
Impact factor: 5.5, year: 2022
Method of publishing: Open access with time embargo
Permanent Link: https://hdl.handle.net/11104/0336521File Download Size Commentary Version Access 0564941.pdf 4 7.1 MB Publisher’s postprint open-access - 4.0564940 - ÚCHP 2023 RIV US eng J - Journal Article
Avalos, J.B. - Lísal, Martin - Larentzos, J.P. - Mackie, A.D. - Brennan, J.K.
Generalized Energy-Conserving Dissipative Particle Dynamics with Mass Transfer. Part 1: Theoretical Foundation and Algorithm.
Journal of Chemical Theory and Computation. Roč. 18, č. 12 (2022), s. 7639-7652. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA ČR(CZ) GA21-27338S
EU Projects: European Commission(XE) 760907 - VIMPP
Grant - others:ARO(US) W911NF-20-2-0227; ARO(US) W911NF-20-2-0203
Institutional support: RVO:67985858
Keywords : equation-of-state * high-temperature * fluid
OECD category: Physical chemistry
Impact factor: 5.5, year: 2022
Method of publishing: Open access with time embargo
Permanent Link: https://hdl.handle.net/11104/0336520File Download Size Commentary Version Access 0564940.pdf 5 2.9 MB Author’s postprint open-access - 5.0557891 - ÚCHP 2023 RIV DE eng J - Journal Article
Tow, G.M. - Larentzos, J.P. - Sellers, M.S. - Lísal, Martin - Brennan, J.K.
Predicting Melt Curves of Energetic Materials Using Molecular Models.
Propellants Explosives Pyrotechnics. Roč. 47, č. 8 (2022), č. článku e202100363. ISSN 0721-3115. E-ISSN 1521-4087
Grant - others:ARL(US) W911NF-21- 2-0177; ARF(US) W911NF-20-2-0203; HPCMP(US) HIP-20-021
Institutional support: RVO:67985858
Keywords : HMX * melting point * molecular dynamics
OECD category: Physical chemistry
Impact factor: 1.8, year: 2022
Method of publishing: Limited access
Permanent Link: http://hdl.handle.net/11104/0331771File Download Size Commentary Version Access pep_e202100363_2022.pdf 0 1.1 MB Publisher’s postprint require - 6.0556495 - ÚCHP 2023 RIV US eng J - Journal Article
Lísal, Martin - Larentzos, J.P. - Avalos, J.B. - Mackie, A.D. - Brennan, J.K.
Generalized Energy-Conserving Dissipative Particle Dynamics with Reactions.
Journal of Chemical Theory and Computation. Roč. 18, č. 4 (2022), s. 2503-2512. ISSN 1549-9618. E-ISSN 1549-9626
Grant - others:ARO(US) W911NF-20-2-0203; ARO(US) W911NF-20-2-0227
Institutional support: RVO:67985858
Keywords : simulation * equation of state * high temperature * fluid
OECD category: Physical chemistry
Impact factor: 5.5, year: 2022
Method of publishing: Limited access
Permanent Link: http://hdl.handle.net/11104/0330713File Download Size Commentary Version Access jctc_18_2503-2512_2022.pdf 0 1.6 MB Publisher’s postprint require - 7.0543234 - ÚCHP 2022 RIV US eng J - Journal Article
Avalos, J.B. - Lísal, Martin - Larentzos, J.P. - Mackie, A.D. - Brennan, J.K.
Generalized energy-conserving dissipative particle dynamics revisited: Insight from the thermodynamics of the mesoparticle leading to an alternative heat flow model.
Physical Review E. Roč. 103, č. 6 (2021), č. článku 062128. ISSN 2470-0045. E-ISSN 2470-0053
Grant - others:ARO(ES) W911NF-20-2-0203; ARO(ES) W911NF-20-2-0227; MCIU(ES) CTQ2017-84998-P; MCIU(ES) PRX19/00162
Institutional support: RVO:67985858
Keywords : GenDPDE method * thermodynamic description * analysis
OECD category: Physical chemistry
Impact factor: 2.707, year: 2021
Method of publishing: Limited access
Permanent Link: http://hdl.handle.net/11104/0320700File Download Size Commentary Version Access 10.1103_physreve.103.062128.pdf 0 761.3 KB Publisher’s postprint require - 8.0540022 - ÚCHP 2022 RIV US eng J - Journal Article
Rezlerová, Eliška - Brennan, J.K. - Lísal, Martin
Methane and carbon dioxide in dual-porosity organic matter: Molecular simulations of adsorption and diffusion.
AIChE Journal. Roč. 67, č. 3 (2021), č. článku e16655. ISSN 0001-1541. E-ISSN 1547-5905
EU Projects: European Commission(XE) 640979 - ShaleXenvironmenT
Institutional support: RVO:67985858
Keywords : CO2 sequestration * grand canonical Monte Carlo * molecular dynamics
OECD category: Physical chemistry
Impact factor: 4.167, year: 2021
Method of publishing: Limited access
Permanent Link: http://hdl.handle.net/11104/0318274File Download Size Commentary Version Access AIChEJ_67_e16655_2021.pdf 0 4.1 MB Publisher’s postprint require - 9.0511363 - ÚCHP 2020 RIV GB eng J - Journal Article
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. Roč. 21, č. 45 (2019), s. 24891-24911. ISSN 1463-9076. E-ISSN 1463-9084
Grant - others:MCIU(ES) CTQ2017-84998-P; ONR(US) 12-001
Institutional support: RVO:67985858
Keywords : heat * simulation * fluid
OECD category: Physical chemistry
Impact factor: 3.430, year: 2019
Method of publishing: Limited access
Permanent Link: http://hdl.handle.net/11104/0305539File Download Size Commentary Version Access 0511363.pdf 0 3 MB Publisher’s postprint require - 10.0508669 - ÚCHP 2020 RIV US eng J - Journal Article
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. Roč. 151, č. 11 (2019), č. článku 114112. ISSN 0021-9606. E-ISSN 1089-7690
Grant - others:ARL(US) W911NF-10-2-0039; ONR(US) N0001419WX00806; ONR(US) BAA No. 12-001
Institutional support: RVO:67985858
Keywords : dissipative particle dynamics * product gas mixture * cyclotrimethylene trinitramine
OECD category: Physical chemistry
Impact factor: 2.991, year: 2019
Method of publishing: Limited access
Permanent Link: http://hdl.handle.net/11104/0299814File Download Size Commentary Version Access 0508669.pdf 8 2.5 MB Author’s postprint require