Model of waterlike fluid under confinement for hydrophobic and hydrophilic particle-plate interaction potentials

Krott, Leandro B.; Barbosa, Márcia C.

doi:10.1103/physreve.89.012110

Cited by 46 publications

(59 citation statements)

References 87 publications

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“…This result is consistent with the idea that the hydration water shows a very distinct behavior when confined in globular proteins [51], in hydrophobic [52] and in hydrophilic [53] nanopores due to the dominant interaction with the confining system. While close to the hydrophilic sites the dynamics shows a change at 240 K due to the mobility of the protein-water entity, the water close to the hydrophobic sites becomes more mobile by unbinding from the protein.…”

Section: Resultssupporting

confidence: 93%

Role of the hydrophobic and hydrophilic sites in the dynamic crossover of the protein-hydration water

Köhler

Barbosa

Silva

et al. 2017

Physica A: Statistical Mechanics and its Applications

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h i g h l i g h t s• The water diffusion near the protein surface is lower than in bulk.• A crossover in the diffusion of the hydration water is observed.• The crossover happens at different temperatures for hydrophilic and hydrophobic sites. g r a p h i c a l a b s t r a c t a b s t r a c t Molecular dynamics simulations were performed to study the water structure and dynamics in the hydration shell of the globular TS-Kappa protein. The results show that for a wide range of temperatures the diffusion coefficient of water near the protein surface is lower than in bulk. A crossover in the diffusion behavior of hydration water is observed at different temperatures for hydrophilic and hydrophobic vicinities. We have found a correlation between the crossover in the hydrophilic case and the protein dynamical transition. An explanation in terms of the competition between water-water water-protein H-bond formation is provided based on H-bond network analysis.

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Section: Resultssupporting

confidence: 93%

Role of the hydrophobic and hydrophilic sites in the dynamic crossover of the protein-hydration water

Köhler

Barbosa

Silva

et al. 2017

Physica A: Statistical Mechanics and its Applications

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“…When confined by fixed hydrophilic plates, the fluid-wall interaction can induce solidification and shift the anomalous properties to higher temperatures, while hydrophobic nanopores lead the system to remain in liquid state and shift the waterlike anomalies to lower temperatures in relation to bulk. 41,42 Whereas, when the nanopore has at least one degree of freedom, given by the mobility of the plates in z direction, the anomalous behavior of the fluid disappears and distinct phase transitions are observed. [43][44][45][46] CS fluids confined in nanotubes also present interesting findings, similar to obtained in atomistic models for water, as the increase in diffusion coefficient and flux for narrow nanotubes associated to a layer to single-file transition and a discontinuity in the enhancement flow factor.…”

Section: Introductionmentioning

confidence: 99%

Effects of confinement on anomalies and phase transitions of core-softened fluids

Krott

Bordin

Barraz

et al. 2015

The Journal of Chemical Physics

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We use molecular dynamics simulations to study how the confinement affects the dynamic, thermodynamic, and structural properties of a confined anomalous fluid. The fluid is modeled using an effective pair potential derived from the ST4 atomistic model for water. This system exhibits density, structural, and dynamical anomalies, and the vapor-liquid and liquid-liquid critical points similar to the quantities observed in bulk water. The confinement is modeled both by smooth and structured walls. The temperatures of extreme density and diffusion for the confined fluid show a shift to lower values while the pressures move to higher amounts for both smooth and structured confinements. In the case of smooth walls, the critical points and the limit between fluid and amorphous phases show a non-monotonic change in the temperatures and pressures when the nanopore size is increase. In the case of structured walls, the pressures and temperatures of the critical points varies monotonically with the pore size. Our results are explained on basis of the competition between the different length scales of the fluid and the wall-fluid interaction.

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“…In order to answer these questions water-like atomistic or continuous effective potential models were explored. The confining geometries could be plates [27][28][29][30][31][32][33][34][35][36][37], one pore [38][39][40][41][42][43][44][45][46], and a disordered matrix [43,52,53,[55][56][57]. The results for the melting temperature obtained within these approaches are controversial, while results for SPC/E water show that the melting temperature for hydrophobic plates is lower than the melting for the unconfined system and higher than for the system confined by hydrophilic walls, for the mW model no difference between the melting temperatures due to the hydrophobicity [47] is found.…”

Section: Introductionmentioning

confidence: 99%

Influence of disordered porous media on the anomalous properties of a simple water model

2015

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The thermodynamic, dynamic, and structural behavior of a water-like system confined in a matrix is analyzed for increasing confining geometries. The liquid is modeled by a two-dimensional associating lattice gas model that exhibits density and diffusion anomalies, similar to the anomalies present in liquid water. The matrix is a triangular lattice in which fixed obstacles impose restrictions to the occupation of the particles. We show that obstacles shorten all lines, including the phase coexistence, the critical and the anomalous lines. The inclusion of a very dense matrix not only suppresses the anomalies but also the liquid-liquid critical point.

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Model of waterlike fluid under confinement for hydrophobic and hydrophilic particle-plate interaction potentials

Cited by 46 publications

References 87 publications

Role of the hydrophobic and hydrophilic sites in the dynamic crossover of the protein-hydration water

Role of the hydrophobic and hydrophilic sites in the dynamic crossover of the protein-hydration water

Effects of confinement on anomalies and phase transitions of core-softened fluids

Influence of disordered porous media on the anomalous properties of a simple water model

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