Hansen solubility parameters obtained via molecular dynamics simulations as a route to predict siloxane surfactant adsorption

Faasen, Daniël P.; Jarray, Ahmed; Zandvliet, Harold J. W.; Kooij, Ernst S.; Kwieciński, Wojciech

doi:10.1016/j.jcis.2020.04.070

Cited by 17 publications

(10 citation statements)

References 60 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…For the case of surfactants, these HSP calculations can be more complicated due to the interaction of the surfactant amphiphilic structure with the oil sludge. Nevertheless, there are recently some reports that predicted these solubility parameters by Molecular Dynamics (MD) simulations (Faasen et al 2020). Indeed, future studies can also focus on the calculations of HSP values for surfactant adsorption onto semi-solid matrices (e.g.…”

Section: Resultsmentioning

confidence: 99%

Oil sludge washing with surfactants and co-solvents: oil recovery from different types of oil sludges

Ramírez

Shaw

Collins

2020

Environ Sci Pollut Res

View full text Add to dashboard Cite

Different physicochemical and biological treatments have been used to treat oil sludges, and oil recovery techniques are preferred such as oil sludge washing (OSW) with surfactants and co-solvents. Toluene is commonly used as co-solvent, but it is non-benign to the environment. This study tested alternative co-solvents (n-pentane, n-hexane, cyclohexane, and isooctane) at 1:1 and 2:1 C/OS (co-solvent to oil sludge ratio). Also, this study evaluated the effect on the oil recovery rate (ORR) of three main parameters in the washing: type, concentration, and application ratio (S/OS) of surfactants to oil sludges. To date, no study has assessed these parameters in the washing of oil sludges from different sources. Four types of oil sludges and five surfactants (Triton X-100 and X-114, Tween 80, sodium dodecyl sulphate (SDS), and rhamnolipid) were used. The results showed that cyclohexane had high ORR and could be used instead of toluene because it is more benign to the environment. The S/OS ratio had a high effect on the ORR and depended on the type of oil sludge. Rhamnolipid, Triton X-100, and Triton X-114 had the highest oil recovery rates (40 – 70%). In addition, it was found that the surfactant concentration had no effect on the ORR. Consequently, the addition of surfactant was not significantly different compared to the washing with no surfactants, except for one sludge. The use of the surfactant in the washing solution can help in the selective extraction of specific oil hydrocarbon fractions in the recovered oil to assess its potential reuse as fuel. Further recommendations were given to improve the OSW process.

show abstract

Section: Resultsmentioning

confidence: 99%

Oil sludge washing with surfactants and co-solvents: oil recovery from different types of oil sludges

Ramírez

Shaw

Collins

2020

Environ Sci Pollut Res

View full text Add to dashboard Cite

show abstract

“…An understanding of similar dispersion, polar and hydrogen bonding characteristics of the binding entity of a virus or a bacteria is also necessary and this can lead to such terms as ΔD, ΔP and ΔH which give an extent of differences in such properties between the two interacting species. From such values, the likelihood and extent of interaction between the TVE-modified surface and the microorganism can then be assessed based loosely on similar Hansen Solubility Parameter (HSP) evaluation of polymer–solvent solubility where the distance ( D ) between the two species in the Hansen’s parameter space is given by the following relation; D 2 = 4(δ D 1 −δ D 2 ) 2 + (δ P 1 −δ P 2 ) 2 + (δ H 1 −δ H 2 ) 2 [ 30 , 31 ]. Of course, as in such HSP calculations, the smaller the D value, the greater should be the binding interaction.…”

Section: Perspectivementioning

confidence: 99%

Surface adhesion of viruses and bacteria: Defend only and/or vibrationally extinguish also?! A perspective

2021

View full text Add to dashboard Cite

Graphic abstract Coronaviruses COVID-19, SARS-CoV and NL63 use spikes in their corona to bind to angiotensin converting enzyme 2 (ACE2) sites on cytoskeletal membranes of host cells to deliver their viral payload. While groups such as disulfides in ACE2’s zinc metallopeptidase, and also in COVID-19’s spikes, facilitate such binding, it is worth exploring how similar complementary sites on materials such as polymers, metals, ceramics, fabrics, and biomaterials promote binding of viruses and bacteria and how they could be further engineered to prevent bioactivity, or to act as agents to collect viral payloads in filters or similar devices. In that vein, this article offers a perspective on novel tools and approaches for chemically and topologically modifying most utilitarian surfaces via defensive topological vibrational engineering to either prevent such adhesion or to enhance adhesion and elicit vibrational characteristics/’musical signatures’ from the surfaces so that the structure of the binding sites of viruses and bacteria is permanently altered and/or their cellular machinery is permanently disabled by targeted chemical transformations. Supplementary Information The online version contains supplementary material available at 10.1557/s43580-021-00079-0.

show abstract

“…21−23 Many studies have also reported the solubility parameters of small molecules or polymers by MD simulation, and MD simulation can solve to a certain extent the problems of high cost and difficulty in quantifying the relation between functional groups and solubility parameters in experimental studies. 24,25 Belmares et al 9 employed the CED method to calculate the solubility parameters of a large number of organic substances in combination with the Condensed-Phase Optimized Molecular Potentials for Atomistic Simulation Studies (COMPASS) force field. A large number of studies have proved that the COMPASS force field can accurately predict the gas-phase properties and condensed-phase properties for a broad range of molecules, polymers, and carbon materials.…”

Section: Introductionmentioning

confidence: 99%

“…Alternatively, molecular dynamics (MD) simulation has been widely proven to effectively study the structure and properties of materials. − Many studies have also reported the solubility parameters of small molecules or polymers by MD simulation, and MD simulation can solve to a certain extent the problems of high cost and difficulty in quantifying the relation between functional groups and solubility parameters in experimental studies. , Belmares et al employed the CED method to calculate the solubility parameters of a large number of organic substances in combination with the Condensed-Phase Optimized Molecular Potentials for Atomistic Simulation Studies (COMPASS) force field. A large number of studies have proved that the COMPASS force field can accurately predict the gas-phase properties and condensed-phase properties for a broad range of molecules, polymers, and carbon materials. , Williams et al used MD simulation to investigate the solubility parameters of disordered (amorphous) phenyl-C70–butyric acid–methyl ester (PC71BM) and its C60 analogue (PC61BM) and found that the simulated values were in good agreement with the predicted values.…”

Section: Introductionmentioning

confidence: 99%

New Insights into the Quantitative Relationship between Surface Chemistry of Fullerene (C60) and Solubility Parameters and Compatibility with Polymers

Chen

Zhu

et al. 2021

J. Phys. Chem. B

View full text Add to dashboard Cite

The quantitative relationship between the surface chemistry of carbon materials and the compatibility with polymers is a fundamental and vital physical chemistry problem in the field of polymer nanocomposites. Traditional experimental methods are difficult to solve this problem, so no theory has been formed to guide the functionalization of carbon materials. In this work, the quantitative relationship between functional groups and Hildebrand (δT) and transformed Hansen (δvdW and δele) solubility parameters of fullerene (C60) was determined by molecular dynamics simulation. Besides, which solubility parameter can more accurately predict the compatibility between C60 and three typical polymers with different polarity as a function of grafting ratio is investigated. Very interestingly, no matter which group is grafted, δT and δvdW of C60 show a slight increase first and then a decrease with the grafting ratio, whereas δele first increases abruptly and then decreases slightly. The introduction of polar groups (−OH, −COOH, and −NH2) is conducive to improving the compatibility between C60 and polymers, whereas the introduction of the nonpolar group (−CH3) is not. In terms of predicting compatibility, the Hildebrand solubility parameter is better than the Hansen solubility parameter due to the nonpolar nature of the polymers, even for nitrile butadiene rubber. Finally, the optimum grafting ratios corresponding to the maximum binding energies of C60/polymers mixtures were obtained. This study provides a new understanding of the functionalization of C60 at the molecular level and promotes the development of the theory of the thermodynamics of mixing.

show abstract

Hansen solubility parameters obtained via molecular dynamics simulations as a route to predict siloxane surfactant adsorption

Cited by 17 publications

References 60 publications

Oil sludge washing with surfactants and co-solvents: oil recovery from different types of oil sludges

Oil sludge washing with surfactants and co-solvents: oil recovery from different types of oil sludges

Surface adhesion of viruses and bacteria: Defend only and/or vibrationally extinguish also?! A perspective

New Insights into the Quantitative Relationship between Surface Chemistry of Fullerene (C60) and Solubility Parameters and Compatibility with Polymers

Contact Info

Product

Resources

About