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Molecular Simulation Volume 45, 2019 - Issue 3
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GAFF-IC: realistic viscosities for isocyanate molecules with a GAFF-based force field

Veniero LenziDepartment/Centre of Physics, University of Minho, Braga, PortugalCorrespondence[email protected]
ORCID Iconhttps://orcid.org/0000-0002-3633-1966View further author information
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Piet J. DriestCovestro Deutschland AG, CAS-Global R&D, Leverkusen, Germany;Department of Biomaterials Science and Technology, MIRA Institute for Biomedical Technology and Technical Medicine, University of Twente, Enschede, NetherlandsView further author information
,
Dirk J. DijkstraCovestro Deutschland AG, CAS-Global R&D, Leverkusen, GermanyORCID Iconhttps://orcid.org/0000-0003-0140-9636View further author information
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Marta M. D. RamosDepartment/Centre of Physics, University of Minho, Braga, PortugalORCID Iconhttps://orcid.org/0000-0001-6176-5048View further author information
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Luis S. A. MarquesDepartment/Centre of Physics, University of Minho, Braga, PortugalORCID Iconhttps://orcid.org/0000-0001-7477-6934View further author information
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Pages 207-214 | Received 21 May 2018, Accepted 26 Nov 2018, Published online: 07 Dec 2018

Citations (9)

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Read on this site (2)

Vaibhav Arun Deshmukh, Thomas D. Kühne & José A. Gámez. (2023) GAFF-AIC: reoptimisation of the GAFF force field for realistic densities and viscosities in aromatic isocyanates. Molecular Simulation 49:6, pages 576-588.
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Veniero Lenzi, Marta M. D. Ramos & Luís S. A. Marques. (2021) Dissipative particle dynamics simulations of end-cross-linked nanogels. Molecular Simulation 47:1, pages 27-36.
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Articles from other publishers (7)

Ella V. Ivanova & Gennady Y. Gor. (2023) Molecular dynamics predictions of viscosity for organophosphorus liquids. AIChE Journal 69:12.
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Raviteja Kurapati & Upendra Natarajan. (2022) Role of Chemical Linkage in Solvation of Polyurethanes in Organic Solvents Studied by Explicit Molecular Dynamics Simulations. Industrial & Engineering Chemistry Research 61:45, pages 16883-16894.
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Ravikumar Thangaraj, Tamás Horváth, R. Zsanett Boros, Béla Viskolcz & Milán Szőri. (2022) A Theoretical Study on the Phosgenation of 2,4-Toluenediamine (2,4-TDA). Polymers 14:11, pages 2254.
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Veniero Lenzi, Anna Crema, Sergey Pyrlin & Luís Marques. (2022) Current State and Perspectives of Simulation and Modeling of Aliphatic Isocyanates and Polyisocyanates. Polymers 14:9, pages 1642.
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Alina Emelianova & Gennady Y. Gor. (2021) Molecular Simulations of Vapor–Liquid Equilibrium of Isocyanates. The Journal of Physical Chemistry B 125:45, pages 12528-12538.
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Wafaa Cheikh, Zsófia Borbála Rózsa, Christian Orlando Camacho López, Péter Mizsey, Béla Viskolcz, Milán Szőri & Zsolt Fejes. (2019) Urethane Formation with an Excess of Isocyanate or Alcohol: Experimental and Ab Initio Study. Polymers 11:10, pages 1543.
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Veniero Lenzi, Piet J. Driest, Dirk J. Dijkstra, Marta M.D. Ramos & Luís S.A. Marques. (2019) Investigation on the intermolecular interactions in aliphatic isocyanurate liquids: revealing the importance of dispersion. Journal of Molecular Liquids 280, pages 25-33.
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