Equilibrium structures of the N=64 water cluster in the presence of external electric fields

Шевкунов, С. В.; Vegiri, Alice

doi:10.1016/s0166-1280(00)00830-7

Cited by 31 publications

(18 citation statements)

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“…Our main finding is that there are two transitional electric fields. The first one, denoted as E C1 , is associated with the dipole flipping transition and is equal to E C as found previously, 16,17 and the second one, denoted as E C2 , is associated with the transition to the crystalline phase. For both E C1 and E C2 structural relaxation times showed an abrupt increase.…”

Section: Introductionmentioning

confidence: 60%

“…16,17 Thus for Eϭ0, R S is about 23 ao, whereas for fields larger than the critical field E C1 ϭ1.5ϫ10 7 V/cm, R S is about 60 ao. 17 The flattening of the curves we observe at the long time limit for fields less than E C1 corresponds to particle diffusion to distances less than the position of their next-nearest neighbors along the z axis.…”

Section: A Mean-square-displacements Along Field Lines "Msd -Z…mentioning

confidence: 98%

“…One may infer, that the cluster is in one state for 0ϽEϽE C1 , in another one for E C1 рEр4.0 ϫ10 7 V/cm, and in a completely different one for EϾ4.0 ϫ10 7 V/cm. From our previous work, 16,17 based on the examination of structural characteristics and reorientational rates of the molecular intrinsic axes, we already know, that the system turns eventually to a crystal for strong fields and that there must be a loosening of the molecular interactions for weaker fields. We had identified a transition field E C1 , which was associated with the flipping of the molecular dipole moment vectors, but we had failed to identify a second sharp transition as the system proceeded to crystallization.…”

Section: A Mean-square-displacements Along Field Lines "Msd -Z…mentioning

confidence: 99%

“…In a series of previous publications 16,17 we chose to study a moderate in size water cluster instead, mainly for computational reasons, ͑low cost computational effort and avoidance of boundary conditions which might impose unnecessary effects͒. The conclusions drawn from this work cannot be safely applied directly to the bulk, but they can serve as a guideline about what one could expect to happen there.…”

Section: Introductionmentioning

confidence: 99%

“…In this paper, we briefly review the model and the computational procedure, which is the same as in our previous work, 16,17 ͑Sec. II͒.…”

Section: Introductionmentioning

confidence: 99%

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Translational dynamics of a cold water cluster in the presence of an external uniform electric field

Vegiri

2002

The Journal of Chemical Physics

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Molecular dynamics simulations for a TIP4P water cluster consisting of 32 molecules at T ϭ200 K, under the influence of a broad range of constant electric fields (0.5-7.0ϫ10 7 V/cm), are presented. This work focuses on the evolution of the single particle translational dynamics, mainly along the field axis as the field is progressively increased, by means of mean-square-displacement curves, the self-part of the van Hove distribution functions and the intermediate scattering functions. Two critical fields have been identified, the one, (E C1 ϭ1.5ϫ10 7 V/cm) assigned to the onset of the dipole alignment and the second one (E C2 ϭ5.0ϫ10 7 V/cm) to the onset of crystallization. These transitions are marked by an abrupt increase of the corresponding structure relaxation times, which remain nearly constant for electric fields between E C1 and E C2 . Structure relaxation has been found to obey stretched exponential dynamics, whereas the Q dependence of the relaxation times, for all fields, followed a power law. Fields weaker than E C1 have been found to induce a weakening of the molecular interactions. In this case, the system develops a dynamic behavior similar to that met in the liquid.

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Section: Introductionmentioning

confidence: 60%