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A test of improved force field parameters for urea: molecular-dynamics simulations of urea crystals

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A test of improved force field parameters for urea: molecular-dynamics simulations of urea crystals. / Ozpinar, G.; Beierlein, F.; Peukert, W.; Zahn, D.; Clark, Tim.

In: Journal of Molecular Modeling, Vol. 18, No. 8, 08.2012, p. 3455-3466.

Research output: Contribution to journalArticlepeer-review

Harvard

Ozpinar, G, Beierlein, F, Peukert, W, Zahn, D & Clark, T 2012, 'A test of improved force field parameters for urea: molecular-dynamics simulations of urea crystals', Journal of Molecular Modeling, vol. 18, no. 8, pp. 3455-3466. https://doi.org/10.1007/s00894-011-1336-5

APA

Ozpinar, G., Beierlein, F., Peukert, W., Zahn, D., & Clark, T. (2012). A test of improved force field parameters for urea: molecular-dynamics simulations of urea crystals. Journal of Molecular Modeling, 18(8), 3455-3466. https://doi.org/10.1007/s00894-011-1336-5

Vancouver

Ozpinar G, Beierlein F, Peukert W, Zahn D, Clark T. A test of improved force field parameters for urea: molecular-dynamics simulations of urea crystals. Journal of Molecular Modeling. 2012 Aug;18(8):3455-3466. https://doi.org/10.1007/s00894-011-1336-5

Author

Ozpinar, G. ; Beierlein, F. ; Peukert, W. ; Zahn, D. ; Clark, Tim. / A test of improved force field parameters for urea: molecular-dynamics simulations of urea crystals. In: Journal of Molecular Modeling. 2012 ; Vol. 18, No. 8. pp. 3455-3466.

Bibtex

@article{44d7b40bd3b940579b1979cd2cde495c,
title = "A test of improved force field parameters for urea: molecular-dynamics simulations of urea crystals",
abstract = "Molecular-dynamics (MD) simulations of urea crystals of different shapes (cubic, rectangular prismatic, and sheet) have been performed using our previously published force field for urea. This force field has been validated by calculating values for the cohesive energy, sublimation temperature, and melting point from the MD data. The cohesive energies computed from simulations of cubic and rectangular prismatic urea crystals in vacuo at 300 K agreed very well with the experimental sublimation enthalpies reported at 298 K. We also found very good agreement between the melting points as observed experimentally and from simulations. Annealing the crystals just below the melting point leads to reconstruction to form crystal faces that are consistent with experimental observations. The simulations reveal a melting mechanism that involves surface (corner/edge) melting well below the melting point, and rotational disordering of the urea molecules in the corner/edge regions of the crystal, which then facilitates the translational motion of these molecules.",
author = "G. Ozpinar and F. Beierlein and W. Peukert and D. Zahn and Tim Clark",
year = "2012",
month = aug,
doi = "10.1007/s00894-011-1336-5",
language = "English",
volume = "18",
pages = "3455--3466",
journal = "Journal of Molecular Modeling",
issn = "1610-2940",
publisher = "Springer Verlag",
number = "8",

}

RIS

TY - JOUR

T1 - A test of improved force field parameters for urea: molecular-dynamics simulations of urea crystals

AU - Ozpinar, G.

AU - Beierlein, F.

AU - Peukert, W.

AU - Zahn, D.

AU - Clark, Tim

PY - 2012/8

Y1 - 2012/8

N2 - Molecular-dynamics (MD) simulations of urea crystals of different shapes (cubic, rectangular prismatic, and sheet) have been performed using our previously published force field for urea. This force field has been validated by calculating values for the cohesive energy, sublimation temperature, and melting point from the MD data. The cohesive energies computed from simulations of cubic and rectangular prismatic urea crystals in vacuo at 300 K agreed very well with the experimental sublimation enthalpies reported at 298 K. We also found very good agreement between the melting points as observed experimentally and from simulations. Annealing the crystals just below the melting point leads to reconstruction to form crystal faces that are consistent with experimental observations. The simulations reveal a melting mechanism that involves surface (corner/edge) melting well below the melting point, and rotational disordering of the urea molecules in the corner/edge regions of the crystal, which then facilitates the translational motion of these molecules.

AB - Molecular-dynamics (MD) simulations of urea crystals of different shapes (cubic, rectangular prismatic, and sheet) have been performed using our previously published force field for urea. This force field has been validated by calculating values for the cohesive energy, sublimation temperature, and melting point from the MD data. The cohesive energies computed from simulations of cubic and rectangular prismatic urea crystals in vacuo at 300 K agreed very well with the experimental sublimation enthalpies reported at 298 K. We also found very good agreement between the melting points as observed experimentally and from simulations. Annealing the crystals just below the melting point leads to reconstruction to form crystal faces that are consistent with experimental observations. The simulations reveal a melting mechanism that involves surface (corner/edge) melting well below the melting point, and rotational disordering of the urea molecules in the corner/edge regions of the crystal, which then facilitates the translational motion of these molecules.

U2 - 10.1007/s00894-011-1336-5

DO - 10.1007/s00894-011-1336-5

M3 - Article

VL - 18

SP - 3455

EP - 3466

JO - Journal of Molecular Modeling

JF - Journal of Molecular Modeling

SN - 1610-2940

IS - 8

ER -

ID: 161141