Melting behavior of the (H2O)6 and (H2O)8 clusters

Pedulla, Joseph; Jordan, Kenneth D.

doi:10.1016/s0301-0104(98)00363-2

Cited by 71 publications

(72 citation statements)

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“…59 As such, combined effects of intra and inter- At this point, we briefly digress on the characteristics of a similar analysis performed in the octamer at a temperature closer to the onset of the solid-liquid transition. 31,34,44,45 Plots for R 2 i (k) at T = 150 K appear in the bottom panel of Fig. 3.…”

Section: Spatial Correlationsmentioning

confidence: 99%

“…43 Considering their hydrogen bond (HB) connectivity pattern, both isomers present four water molecules acting as double-donor-single acceptors (DDSA) while the other four act as single-donor-double-acceptors (SDDA) and exhibit dangling hydrogens (H dng ). From a thermodynamic perspective, computer simulations have already revealed that these aggregates undergo solid-liquid phase transitions in a thermal range spanning, roughly, the 150 K-200 K interval, 31,34,[44][45][46] and that the explicit introduction of quantum nuclear fluctuations shifts the predicted melting temperature down by about 10-20 K. 47,48 Typically, quantum simulation studies for water have been carried out using potential energy surfaces borrowed from classical force fields for the bulk. As a possible improvement, Manolopoulos and co-workers 49 introduced the flexible q-TIP4P/F model, specifically tailored to avoid implicit quantum effects and be implemented in path-integral simulations of water.…”

Section: Introductionmentioning

confidence: 99%

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Nuclear quantum effects on the structure and the dynamics of [H2O]8 at low temperatures

Videla

Rossky

Laría

2013

The Journal of Chemical Physics

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We use ring-polymer-molecular-dynamics (RPMD) techniques and the semi-empirical q-TIP4P/F water model to investigate the relationship between hydrogen bond connectivity and the characteristics of nuclear position fluctuations, including explicit incorporation of quantum effects, for the energetically low lying isomers of the prototype cluster [H 2 O] 8 at T = 50 K and at 150 K. Our results reveal that tunneling and zero-point energy effects lead to sensible increments in the magnitudes of the fluctuations of intra and intermolecular distances. The degree of proton spatial delocalization is found to map logically with the hydrogen-bond connectivity pattern of the cluster. Dangling hydrogen bonds exhibit the largest extent of spatial delocalization and participate in shorter intramolecular O-H bonds. Combined effects from quantum and polarization fluctuations on the resulting individual dipole moments are also examined. From the dynamical side, we analyze the characteristics of the infrared absorption spectrum. The incorporation of nuclear quantum fluctuations promotes red shifts and sensible broadening relative to the classical profile, bringing the simulation results in much more satisfactory agreement with direct experimental information in the mid and high frequency range of the stretching band. While RPMD predictions overestimate the peak position of the low frequency shoulder, the overall agreement with that reported using an accurate, parameterized, many-body potential is reasonable, and far superior to that one obtains by implementing a partially adiabatic centroid molecular dynamics approach. Quantum effects on the collective dynamics, as reported by instantaneous normal modes, are also discussed. © 2013 AIP Publishing LLC.

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Section: Spatial Correlationsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Nuclear quantum effects on the structure and the dynamics of [H2O]8 at low temperatures

Videla

Rossky

Laría

2013

The Journal of Chemical Physics

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“…In applying the Drude model to water, the polarizable Dang-Chang (DC) water model, 134 which has been found to provide a good description of neutral water clusters, 134,135,153 was employed to represent water-water interactions. 34,35 The DC model …”

Section: B Drude Model For Watermentioning

confidence: 99%

A Drude-model approach to dispersion interactions in dipole-bound anions

Wang¹,

Jordan²

2001

The Journal of Chemical Physics

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A one-electron model potential for calculating the binding energy of an excess electron interacting with polar molecules and their clusters is described. The unique feature of this potential is the treatment of polarization and dispersion effects by means of a Drude model. The approach is tested by calculating the energies for binding an excess electron to HCN, (HCN)2, HNC, and (HNC)2. The model potential results are found to be in good agreement with the predictions of high-level all-electron calculations.

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“…From this point of view, the water octamer is suitable object to detect a phase transition. Several computational experiments have predicted that the global energy minimum configuration for the water octamer corresponds, in fact, to two, S4 and D2d, cubic-like isomers which are practically isoenergetic [8][9][10][11][12][13][14][15][16]. Other isomers of (H2O)8 with non-cubic structure are realized at quite high total energy of the cluster.…”

Section: Introductionmentioning

confidence: 99%

Фазы В Октамере Воды: Молекулярный Подход

Belega¹

2017

Math.Biol.Bioinf.

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Abstract.Results of modeling of phases and phase transition in the water octamer with TIP4P interaction potential from molecular point of view are presented. In the study the molecular dynamics method was applied. The advantage of using the dynamical characteristics of individual molecules in the cluster is shown, particularly, the distribution of the potential energy, to identify the phase of the cluster. The criteria for solid like and liquid like phases in the octamer are suggested and the connection isomer's structures with dynamics are discussed. The role of different types of H-bonds (DDA-and DAA-type) in dynamical characteristics of the cluster is clarified.

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Melting behavior of the (H2O)6 and (H2O)8 clusters

Cited by 71 publications

References 50 publications

Nuclear quantum effects on the structure and the dynamics of [H2O]8 at low temperatures

Nuclear quantum effects on the structure and the dynamics of [H2O]8 at low temperatures

A Drude-model approach to dispersion interactions in dipole-bound anions

Фазы В Октамере Воды: Молекулярный Подход

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