Tuning Contact Angles of Aqueous Droplets on Hydrophilic and Hydrophobic Surfaces by Surfactants

Staniscia, Fabio; Guzman, Horacio V.; Kanduč, Matej

doi:10.1021/acs.jpcb.2c01599

Cited by 31 publications

(41 citation statements)

References 96 publications

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“…In the future, we plan to use this efficient approach in applications where high accuracy is required for reliable simulations. Some examples are the force induced on large structures, such as viruses and materials, and adsorption calculations, where we need to detect the influence of small changes in orientation ,, on the total force.…”

Section: Discussionmentioning

confidence: 99%

Accurate Boundary Integral Formulations for the Calculation of Electrostatic Forces with an Implicit-Solvent Model

Addison-Smith

Guzman

Cooper

2023

J. Chem. Theory Comput.

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An accurate force calculation with the Poisson− Boltzmann equation is challenging, as it requires the electric field on the molecular surface. Here we present a calculation of the electric field on the solute−solvent interface that is exact for piecewise linear variations of the potential and analyze four different alternatives to compute the force using a boundary element method. We performed a verification exercise for two cases: the isolated and two interacting molecules. Our results suggest that the boundary element method outperforms the finite difference method, as the latter needs a much finer mesh than in solvation energy calculations to get acceptable accuracy in the force, whereas the same surface mesh as in a standard energy calculation is appropriate for the boundary element method. Among the four evaluated alternatives of force calculation, we saw that the most accurate one is based on the Maxwell stress tensor. However, for a realistic application, like the barnase−barstar complex, the approach based on variations of the energy functional, which is less accurate, gives equivalent results. This analysis is useful toward using the Poisson−Boltzmann equation for force calculations in applications where high accuracy is key, for example, to feed molecular dynamics models or to enable the study of the interaction between large molecular structures, like viruses adsorbed onto substrates.

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Section: Discussionmentioning

confidence: 99%

Accurate Boundary Integral Formulations for the Calculation of Electrostatic Forces with an Implicit-Solvent Model

Addison-Smith

Guzman

Cooper

2023

J. Chem. Theory Comput.

Self Cite

View full text Add to dashboard Cite

show abstract

“…In the future, we plan to use this efficient approach in applications where high accuracy is required for reliable simulations. Some examples are the force induced on large structures, such as viruses-materials, 15 and adsorption calculations, 50 where we need to detect the influence of small changes in orientation. 36,51,52 Graphical TOC Entry…”

Section: Discussionmentioning

confidence: 99%

Accurate boundary-integral formulations for the calculation of electrostatic forces with an implicit-solvent model

Addison-Smith¹,

Guzmán²,

Cooper³

2023

Preprint

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An accurate force calculation with the Poisson-Boltzmann equation is challenging, as it requires the electric field on the molecular surface. Here, we present a calculation of the electric field on the solute-solvent interface that is exact for piece-wise linear variations of the potential and analyze four different alternatives to compute the force using a boundary element method. We performed a verification exercise for two cases: the isolated and two interacting molecules. Our results suggest that the boundary element method outperforms the finite difference method, as the latter needs a much finer mesh than in solvation energy calculations to get acceptable accuracy in the force, whereas the same surface mesh than a standard energy calculation is appropriate for the boundary element method. Among the four evaluated alternatives of force calculation, we saw that the most accurate one is based on the Maxwell stress tensor. However, for a realistic application, like the barnase-barstar complex, the approach based on variations of the energy functional, which is less accurate, gives equivalent results. This analysis is useful towards using the Poisson-Boltzmann equation for force calculations in applications where high accuracy is key, for example, to feed molecular dynamics models or to enable the study of the interaction between large molecular structures, like viruses adsorbed onto substrates.

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“…Hydrogels may be designed for selective encapsulation and for controllable drug delivery, and most of these applications required the permeation of small penetrants 122,250–253 . Among all the polymers, PNIPAM hydrogels are widely used as thermos‐responsive hydrogels due to their biocompatibility and having volume transition temperature close to human beings 254 .…”

Section: Characterization Of Pristine and Nanoparticle‐reinforced Hyd...mentioning

confidence: 99%

Atomistic simulations of pristine and nanoparticle reinforced hydrogels: A review

Kumar

Parashar

2023

WIREs Comput Mol Sci

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Hydrogel is a three-dimensional cross-linked hydrophilic network that can imbibe a large amount of water inside its structure (up to 99% of its dry weight). Due to their unique characteristics of biocompatibility and flexibility, it has found applications in diversified fields, including tissue engineering, drug delivery, biosensors, and agriculture. Even though hydrogels are widely used in the biomedical field, their lower mechanical strength still limits their application to its full potential. Hydrogels can be reinforced with organic, inorganic, and metal-based nanofillers to improve their mechanical strength. Due to improved computational power, computational-based techniques are emerging as a leading characterization technique for nanocomposites and hydrogels. In nanomaterials, atomistic description governs the mechanical strength and thermal behavior that realized atomistic level simulations as an appropriate approach to capture the deformation governing mechanism. Among atomistic simulations, the molecular dynamics (MD)-based approach is emerging as a prospective technique for simulating neat and nanocomposite-based hydrogels' mechanical and thermal behavior. The success and accuracy of MD simulation entirely depend on the force field. This review article will compile the force field employed by the research community to capture the atomistic interactions in different nanocomposite-based hydrogels. This article will comprehensively review the progress made in the atomistic approach to study neat and nanocomposite-based hydrogels' properties. The authors have enlightened the challenges and limitations associated with the atomistic modeling of hydrogels.

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Tuning Contact Angles of Aqueous Droplets on Hydrophilic and Hydrophobic Surfaces by Surfactants

Cited by 31 publications

References 96 publications

Accurate Boundary Integral Formulations for the Calculation of Electrostatic Forces with an Implicit-Solvent Model

Accurate Boundary Integral Formulations for the Calculation of Electrostatic Forces with an Implicit-Solvent Model

Accurate boundary-integral formulations for the calculation of electrostatic forces with an implicit-solvent model

Atomistic simulations of pristine and nanoparticle reinforced hydrogels: A review

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