Behavior of water confined between hydrophobic surfaces with grafted segments

Mehrani, Ramin; Sharma, Sumit

doi:10.1016/j.colcom.2020.100355

Cited by 3 publications

(7 citation statements)

References 32 publications

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“…The force constants of the bond and the angle potentials are set to 450 kcal/mole·Å 2 and 450 kcal/mole·rad 2 , respectively. Our previous work has shown that varying these force constants by as much as 2 orders of magnitude does not affect the free-energy profile of confined water . We have studied systems with SAMs of two different surface densities: 0.1548 and 0.0387 segments/Å, henceforth referred to as the high-density and low-density systems, respectively.…”

Section: Simulation System and Methodsmentioning

confidence: 99%

“…The surface and the segment atoms interact with the oxygen atom of water molecules (O w ) via the LJ potential. The ϵ parameter of the LJ potential is varied from 0.014 to 0.045 kcal/mol, while the σ parameter is kept fixed at 3.28 Å as in our previous studies. , For this range of ϵ values, the water contact angle on the bare surfaces varies from 140° to 111°. To compare with real surfaces, the contact angle of water on a lotus leaf is 160°.…”

Section: Simulation System and Methodsmentioning

confidence: 99%

“…A bias potential, given by U bias = κ( N – N 0 ) 2 , is applied, where κ is the force constant, N is the number of water molecules, and N 0 is the target number of water molecules in the confining region. The INDUS parameters are chosen to be the same as in our previous study . κ is set to 0.1 kcal/mol.…”

Section: Simulation System and Methodsmentioning

confidence: 99%

“…The free-energy profile of the formation of a vapor tube in water confined between two parallel and rigid hydrophobic surfaces is well-explained by macroscopic thermodynamics when the contribution of three-phase line tension is incorporated . Interestingly, introducing flexibility in the confining surfaces lowers the evaporation free-energy barrier considerably. , However, in the case of water confined between two self-assembled monolayers (SAMs), the flexibility of the SAM segments does not affect the evaporation free-energy barrier . In many physical systems of interest, the confining surfaces have protruding moieties, for instance, surfaces with an adsorbed SAM of surfactants, protein interfaces with protruding side chains, corn starch particles with extended polymeric segments, etc. − These protruding segments are expected to affect the behavior of water confined between the surfaces.…”

Section: Introductionmentioning

confidence: 99%

“…17,18 However, in the case of water confined between two self-assembled monolayers (SAMs), the flexibility of the SAM segments does not affect the evaporation free-energy barrier. 19 In many physical systems of interest, the confining surfaces have protruding moieties, for instance, surfaces with an adsorbed SAM of surfactants, protein interfaces with protruding side chains, corn starch particles with extended polymeric segments, etc. 20−22 These protruding segments are expected to affect the behavior of water confined between the surfaces.…”

Section: Introductionmentioning

confidence: 99%

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Stability of Water Confined between Supported Self-Assembled Monolayers

Mehrani

Sharma

2022

J. Phys. Chem. B

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We present a thermodynamic argument showing that the evaporation and condensation free-energy barriers of water confined between two hydrophobic self-assembled monolayers (SAMs) vary more gradually with the SAM hydrophobicity as compared to the case of water confined between two bare hydrophobic surfaces (no SAMs). We validate our theory by calculating the free-energy profiles of water confined between two SAMs and between two bare surfaces of different hydrophobicities. An implication of our findings is the existence of three regimes of stability of confined water as a function of the hydrophobicity of the SAMs. In comparison to bare planar surfaces with no SAMs, the highly hydrophobic SAMs act to stabilize the liquid state, whereas weakly hydrophobic SAMs stabilize the vapor state of confined water. For intermediate hydrophobicities, the SAMs reduce both the evaporation and the condensation free-energy barriers. These results imply that the effects of SAM hydrophobicity on the behavior of confined water are nontrivial and richer than previously thought.

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Section: Simulation System and Methodsmentioning

confidence: 99%

Section: Simulation System and Methodsmentioning

confidence: 99%

Section: Simulation System and Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Stability of Water Confined between Supported Self-Assembled Monolayers

Mehrani

Sharma

2022

J. Phys. Chem. B

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Intrusion and extrusion of liquids in highly confining media: bridging fundamental research to applications

Donne

Tinti

Amayuelas

et al. 2022

Advances in Physics: X

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Graph-Based Modeling in Shop Scheduling Problems: Review and Extensions

et al. 2021

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Graphs are powerful tools to model manufacturing systems and scheduling problems. The complexity of these systems and their scheduling problems has been substantially increased by the ongoing technological development. Thus, it is essential to generate sustainable graph-based modeling approaches to deal with these excessive complexities. Graphs employ nodes and edges to represent the relationships between jobs, machines, operations, etc. Despite the significant volume of publications applying graphs to shop scheduling problems, the literature lacks a comprehensive survey study. We proposed the first comprehensive review paper which (1) systematically studies the overview and the perspective of this field, (2) highlights the gaps and potential hotspots of the literature, and (3) suggests future research directions towards sustainable graphs modeling the new intelligent/complex systems. We carefully examined 143 peer-reviewed journal papers published from 2015 to 2020. About 70% of our dataset were published in top-ranked journals which confirms the validity of our data and can imply the importance of this field. After discussing our generic data collection methodology, we proposed categorizations over the properties of the scheduling problems and their solutions. Then, we discussed our novel categorization over the variety of graphs modeling scheduling problems. Finally, as the most important contribution, we generated a creative graph-based model from scratch to represent the gaps and hotspots of the literature accompanied with statistical analysis on our dataset. Our analysis showed a significant attention towards job shop systems (56%) and Un/Directed Graphs (52%) where edges can be either directed, or undirected, or both, Whereas 14% of our dataset applied only Undirected Graphs and 11% targeted hybrid systems, e.g., mixed shop, flexible, and cellular manufacturing systems, which shows potential future research directions.

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Behavior of water confined between hydrophobic surfaces with grafted segments

Cited by 3 publications

References 32 publications

Stability of Water Confined between Supported Self-Assembled Monolayers

Stability of Water Confined between Supported Self-Assembled Monolayers

Intrusion and extrusion of liquids in highly confining media: bridging fundamental research to applications

Graph-Based Modeling in Shop Scheduling Problems: Review and Extensions

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