Nucleation in complex multi-component and multi-phase systems: General discussion

Sarah Price, Bart Rimez, Wenhao Sun, Baron Peters, Hugo Christenson, Colan Hughes, Changquan Calvin Sun, Stéphane Veesler, Haihua Pan, Clement Brandel, Beatrice Biscans, Hugo Meekes, Ian Rosbottom, Wieslaw J. Roth, Linda Seton, Francis Taulelle, Simon Black, Terence Threlfall, Peter Vekilov, Sendhil Poornachary & 27 others Jürg Diemand, Dimitrios Toroz, Matteo Salvalaglio, Pratchaya Tipduangta, Jan Sefcik, Samuel Booth, Ake Rasmuson, Sophie Janbon, Joop Ter Horst, Elena Simone, Robert Hammond, Celso Aparecido Bertran, Thomas Vetter, Richard Sear, Jim De Yoreo, Kenneth Harris, Radoljub Ristic, Anne Kavanagh, Kevin Roberts, Eric Breynaert, Allan Myerson, Gerard Coquerel, David Wu, Helmut Cölfen, Herma Cuppen, Mireille Smets, David T. Wu

Research output: Contribution to journalComment/debate

Abstract

Kenneth Harris opened a general discussion of the paper by Herma Cuppen: It is well established from solid-state NMR and other techniques that the NH3+ group in crystalline amino acids undergoes rapid rotation about the C–NH3+ bond. Is the phase transition between the β and α phases of DL-norleucine associated with any significant discontinuity in the rate of this motion, and/or the temperature dependence of the rate of this motion? Furthermore, is there any evidence for disorder (dynamic or static) of the alkyl chain of the norleucine molecules in the α and β phases, and if so, does the nature of this disorder change significantly at the phase transition?

Herma Cuppen answered: Rotation barriers about the C–NH3+ bond depend on the motive of the hydrogen bonding network in the crystalline phases. For DL-norleucine this motive stays intact during the transition, and I therefore do not expect a large difference for the two phases. The changes occur where the aliphatic chains interact. In a previous study,1 we determined the rotation barrier of the methyl group by means of molecular dynamics simulations for both phases. We found them to be identical, and to be in agreement with experimental values for DL-norvaline2 and DL-norleucine.3 We did not find any correlation between internal movement of the molecules and the onset of the transition.
LanguageEnglish
Pages503-542
Number of pages40
JournalFaraday Discussions
Volume179
Early online date17 Jun 2015
DOIs
Publication statusPublished - 1 Jul 2015

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Norleucine
norleucine
Nucleation
nucleation
Phase transitions
Crystalline materials
Molecules
disorders
Molecular dynamics
Hydrogen bonds
guy wires
Nuclear magnetic resonance
amino acids
Amino Acids
molecules
discontinuity
Computer simulation
molecular dynamics
solid state
temperature dependence

Keywords

  • solid state NMR
  • phase transition
  • crystalline phases

Cite this

Price, S., Rimez, B., Sun, W., Peters, B., Christenson, H., Hughes, C., ... Wu, D. T. (2015). Nucleation in complex multi-component and multi-phase systems: General discussion. Faraday Discussions, 179, 503-542. https://doi.org/10.1039/c5fd90039e
Price, Sarah ; Rimez, Bart ; Sun, Wenhao ; Peters, Baron ; Christenson, Hugo ; Hughes, Colan ; Sun, Changquan Calvin ; Veesler, Stéphane ; Pan, Haihua ; Brandel, Clement ; Biscans, Beatrice ; Meekes, Hugo ; Rosbottom, Ian ; Roth, Wieslaw J. ; Seton, Linda ; Taulelle, Francis ; Black, Simon ; Threlfall, Terence ; Vekilov, Peter ; Poornachary, Sendhil ; Diemand, Jürg ; Toroz, Dimitrios ; Salvalaglio, Matteo ; Tipduangta, Pratchaya ; Sefcik, Jan ; Booth, Samuel ; Rasmuson, Ake ; Janbon, Sophie ; Ter Horst, Joop ; Simone, Elena ; Hammond, Robert ; Bertran, Celso Aparecido ; Vetter, Thomas ; Sear, Richard ; De Yoreo, Jim ; Harris, Kenneth ; Ristic, Radoljub ; Kavanagh, Anne ; Roberts, Kevin ; Breynaert, Eric ; Myerson, Allan ; Coquerel, Gerard ; Wu, David ; Cölfen, Helmut ; Cuppen, Herma ; Smets, Mireille ; Wu, David T. / Nucleation in complex multi-component and multi-phase systems : General discussion. In: Faraday Discussions. 2015 ; Vol. 179. pp. 503-542.
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abstract = "Kenneth Harris opened a general discussion of the paper by Herma Cuppen: It is well established from solid-state NMR and other techniques that the NH3+ group in crystalline amino acids undergoes rapid rotation about the C–NH3+ bond. Is the phase transition between the β and α phases of DL-norleucine associated with any significant discontinuity in the rate of this motion, and/or the temperature dependence of the rate of this motion? Furthermore, is there any evidence for disorder (dynamic or static) of the alkyl chain of the norleucine molecules in the α and β phases, and if so, does the nature of this disorder change significantly at the phase transition?Herma Cuppen answered: Rotation barriers about the C–NH3+ bond depend on the motive of the hydrogen bonding network in the crystalline phases. For DL-norleucine this motive stays intact during the transition, and I therefore do not expect a large difference for the two phases. The changes occur where the aliphatic chains interact. In a previous study,1 we determined the rotation barrier of the methyl group by means of molecular dynamics simulations for both phases. We found them to be identical, and to be in agreement with experimental values for DL-norvaline2 and DL-norleucine.3 We did not find any correlation between internal movement of the molecules and the onset of the transition.",
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Price, S, Rimez, B, Sun, W, Peters, B, Christenson, H, Hughes, C, Sun, CC, Veesler, S, Pan, H, Brandel, C, Biscans, B, Meekes, H, Rosbottom, I, Roth, WJ, Seton, L, Taulelle, F, Black, S, Threlfall, T, Vekilov, P, Poornachary, S, Diemand, J, Toroz, D, Salvalaglio, M, Tipduangta, P, Sefcik, J, Booth, S, Rasmuson, A, Janbon, S, Ter Horst, J, Simone, E, Hammond, R, Bertran, CA, Vetter, T, Sear, R, De Yoreo, J, Harris, K, Ristic, R, Kavanagh, A, Roberts, K, Breynaert, E, Myerson, A, Coquerel, G, Wu, D, Cölfen, H, Cuppen, H, Smets, M & Wu, DT 2015, 'Nucleation in complex multi-component and multi-phase systems: General discussion' Faraday Discussions, vol. 179, pp. 503-542. https://doi.org/10.1039/c5fd90039e

Nucleation in complex multi-component and multi-phase systems : General discussion. / Price, Sarah; Rimez, Bart; Sun, Wenhao; Peters, Baron; Christenson, Hugo; Hughes, Colan; Sun, Changquan Calvin; Veesler, Stéphane; Pan, Haihua; Brandel, Clement; Biscans, Beatrice; Meekes, Hugo; Rosbottom, Ian; Roth, Wieslaw J.; Seton, Linda; Taulelle, Francis; Black, Simon; Threlfall, Terence; Vekilov, Peter; Poornachary, Sendhil; Diemand, Jürg; Toroz, Dimitrios; Salvalaglio, Matteo; Tipduangta, Pratchaya; Sefcik, Jan; Booth, Samuel; Rasmuson, Ake; Janbon, Sophie; Ter Horst, Joop; Simone, Elena; Hammond, Robert; Bertran, Celso Aparecido; Vetter, Thomas; Sear, Richard; De Yoreo, Jim; Harris, Kenneth; Ristic, Radoljub; Kavanagh, Anne; Roberts, Kevin; Breynaert, Eric; Myerson, Allan; Coquerel, Gerard; Wu, David; Cölfen, Helmut; Cuppen, Herma; Smets, Mireille; Wu, David T.

In: Faraday Discussions, Vol. 179, 01.07.2015, p. 503-542.

Research output: Contribution to journalComment/debate

TY - JOUR

T1 - Nucleation in complex multi-component and multi-phase systems

T2 - Faraday Discussions

AU - Price, Sarah

AU - Rimez, Bart

AU - Sun, Wenhao

AU - Peters, Baron

AU - Christenson, Hugo

AU - Hughes, Colan

AU - Sun, Changquan Calvin

AU - Veesler, Stéphane

AU - Pan, Haihua

AU - Brandel, Clement

AU - Biscans, Beatrice

AU - Meekes, Hugo

AU - Rosbottom, Ian

AU - Roth, Wieslaw J.

AU - Seton, Linda

AU - Taulelle, Francis

AU - Black, Simon

AU - Threlfall, Terence

AU - Vekilov, Peter

AU - Poornachary, Sendhil

AU - Diemand, Jürg

AU - Toroz, Dimitrios

AU - Salvalaglio, Matteo

AU - Tipduangta, Pratchaya

AU - Sefcik, Jan

AU - Booth, Samuel

AU - Rasmuson, Ake

AU - Janbon, Sophie

AU - Ter Horst, Joop

AU - Simone, Elena

AU - Hammond, Robert

AU - Bertran, Celso Aparecido

AU - Vetter, Thomas

AU - Sear, Richard

AU - De Yoreo, Jim

AU - Harris, Kenneth

AU - Ristic, Radoljub

AU - Kavanagh, Anne

AU - Roberts, Kevin

AU - Breynaert, Eric

AU - Myerson, Allan

AU - Coquerel, Gerard

AU - Wu, David

AU - Cölfen, Helmut

AU - Cuppen, Herma

AU - Smets, Mireille

AU - Wu, David T.

PY - 2015/7/1

Y1 - 2015/7/1

N2 - Kenneth Harris opened a general discussion of the paper by Herma Cuppen: It is well established from solid-state NMR and other techniques that the NH3+ group in crystalline amino acids undergoes rapid rotation about the C–NH3+ bond. Is the phase transition between the β and α phases of DL-norleucine associated with any significant discontinuity in the rate of this motion, and/or the temperature dependence of the rate of this motion? Furthermore, is there any evidence for disorder (dynamic or static) of the alkyl chain of the norleucine molecules in the α and β phases, and if so, does the nature of this disorder change significantly at the phase transition?Herma Cuppen answered: Rotation barriers about the C–NH3+ bond depend on the motive of the hydrogen bonding network in the crystalline phases. For DL-norleucine this motive stays intact during the transition, and I therefore do not expect a large difference for the two phases. The changes occur where the aliphatic chains interact. In a previous study,1 we determined the rotation barrier of the methyl group by means of molecular dynamics simulations for both phases. We found them to be identical, and to be in agreement with experimental values for DL-norvaline2 and DL-norleucine.3 We did not find any correlation between internal movement of the molecules and the onset of the transition.

AB - Kenneth Harris opened a general discussion of the paper by Herma Cuppen: It is well established from solid-state NMR and other techniques that the NH3+ group in crystalline amino acids undergoes rapid rotation about the C–NH3+ bond. Is the phase transition between the β and α phases of DL-norleucine associated with any significant discontinuity in the rate of this motion, and/or the temperature dependence of the rate of this motion? Furthermore, is there any evidence for disorder (dynamic or static) of the alkyl chain of the norleucine molecules in the α and β phases, and if so, does the nature of this disorder change significantly at the phase transition?Herma Cuppen answered: Rotation barriers about the C–NH3+ bond depend on the motive of the hydrogen bonding network in the crystalline phases. For DL-norleucine this motive stays intact during the transition, and I therefore do not expect a large difference for the two phases. The changes occur where the aliphatic chains interact. In a previous study,1 we determined the rotation barrier of the methyl group by means of molecular dynamics simulations for both phases. We found them to be identical, and to be in agreement with experimental values for DL-norvaline2 and DL-norleucine.3 We did not find any correlation between internal movement of the molecules and the onset of the transition.

KW - solid state NMR

KW - phase transition

KW - crystalline phases

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DO - 10.1039/c5fd90039e

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Price S, Rimez B, Sun W, Peters B, Christenson H, Hughes C et al. Nucleation in complex multi-component and multi-phase systems: General discussion. Faraday Discussions. 2015 Jul 1;179:503-542. https://doi.org/10.1039/c5fd90039e