Dissipative particle dynamics study on the mesostructures of n-octadecane/water emulsion with alternating styrene–maleic acidcopolymers as emulsifier

Lin, Shu-le; Xu, Mengyi; Yang, Zhen

doi:10.1039/c1sm06378b

Cited by 41 publications

(34 citation statements)

References 60 publications

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“…ij , can be evaluated from the heat of mixing of the 9 components i and j and by Hildebrand-Scatchard regular solution theory where ij is expressed as [35][35] [35][35] [35] : (18) where, ) (T and b are respectively temperature (T) dependent solubility parameter and the average bead volume [33] . The values of the Hildebrand-Scatchard solubility parameters can be determined by using all-atom molecular dynamics (AAMD) simulation [18,23,36,37] and in what follows, the AAMD calculation procedure is described.…”

Section: Models and Interaction Parametersmentioning

confidence: 99%

Dissipative Particle Dynamics Study of Interfacial Properties and the Effects of Nonionic Surfactants on Hydrocarbon/Water Microemulsions

Rezaei

Modarress

2015

Journal of Dispersion Science and Technology

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The aim of this work was to apply DPD mesoscopic simulations to study the interfacial orientation and the effect of the non-ionic surfactant, hexaethylene glycol monododecyl ether (C 12 E 6 ), on different (oil (Dodecane)/water) microemulsion systems. Hildebrandsolubility-parameters and the Flory-Huggins/Hansen-solubility-parameter (FH/HSP) models were combined to evaluate the DPD interaction parameter ( ij a ) where the solubility parameters ( i ) as DPD input parameters were preliminary validated by allatom molecular dynamics (MD) results and experimental data. The interfacial property dependence of (Dodecane/water/C 12 E 6 ) system on the oil/water (o/w) ratio and on the concentration of surfactant and orientation at the interface were investigated. It was found that the surfactant addition reduced the IFT of (oil/water) interfaces and this reduction was more efficient for water in oil microemulsions ( 1 o/w ).

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Section: Models and Interaction Parametersmentioning

confidence: 99%

Dissipative Particle Dynamics Study of Interfacial Properties and the Effects of Nonionic Surfactants on Hydrocarbon/Water Microemulsions

Rezaei

Modarress

2015

Journal of Dispersion Science and Technology

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“…Although less detailed than MD, DPD still enables a systematic study on the structural property of micelles and pH-sensitive drug release mechanism depended on the components of the polymers. [22][23][24][25] In our recent work, DPD simulation study was carried out on the formation of DOX-loaded polymeric micelles formed by pH-sensitive amphiphilic homo-arm star polymer in neutral environment, effect of DOX content on morphologies of micelles, effect of pH value on morphologies of blank and DOX-loaded micelles, and so forth, which was without sufficient experimental results as a background. 26 Herein, the pH-sensitive amphiphilic A 2 (BC) 2 miktoarm star polymers (PCL) 2 (PDEA-b-PPEGMA) 2 with different block ratios were synthesized and used as an integrated platform for intracellular delivery of the anticancer drug DOX.…”

Section: Introductionmentioning

confidence: 99%

Structure–property relationship of pH‐sensitive (PCL)₂(PDEA‐b‐PPEGMA)₂ micelles: Experiment and DPD simulation

et al. 2014

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The experiment and dissipative particle dynamics simulation were carried out on four polymers with different block ratios for the investigation of the structure-property relationship of (poly(e-caprolactone) 2 -[poly(2-(diethylamino)ethyl methacrylate)-b-poly(poly(ethylene glycol) methyl ether methacrylate)] 2 [(PCL) 2 (PDEA-b-PPEGMA) 2 ] micelles. The miktoarm star polymers assembled into spherical micelles composed of PCL core, pH-sensitive PDEA mesosphere and poly (ethylene glycol) methyl ether methacrylate (PPEGMA) shell. When decreasing pH from 7.4 to 5.0, the hydrodynamic diameter and transmittance of (PCL) 2 (PDEA-b-PPEGMA) 2 micelles increased along with globule-unevenextended conformational transitions, owing to the protonation of tertiary amine groups of DEA at lower pH conditions. Doxorubicin (DOX) was mainly loaded in the pH-sensitive layer, and more DOX were loaded in the core when increasing drug concentrations. The in vitro DOX release from the micelles was significantly accelerated by decreasing pH from 7.4 to 5.0. The results demonstrated that the pH-sensitive micelles could be used as an efficient carrier for hydrophobic anticancer drugs, achieving controlled and sustained drug release.

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“…While electronic-structure calculations are useful, e.g., in catalysis, and atomistic simulations reveal details such as the orientation of solvent molecules near surfaces, coarse-grained simulations can be implemented to investigate the emergent properties of complex fluids, e.g., surfactants [2][3][4] and emulsions. [5][6][7] Coarse-grained simulations allow us to sample length and time scales that approach experimental values, but at the expense of atomic-level descriptions of the phenomena. Among other coarse-grained approaches, the Dissipative Particle Dynamics (DPD) formalism is attracting significant attention.…”

Section: Introductionmentioning

confidence: 99%

“…(3). 6,14,18 Lindvig et al 22 discussed how the χ ij parameter can be obtained from Hansen solubility parameters. The model proposed yielded a good prediction of the solubility of different polymers in a large group of solvents.…”

mentioning

confidence: 99%

DPD Parameters Estimation for Simultaneously Simulating Water–Oil Interfaces and Aqueous Nonionic Surfactants

Khedr

Striolo

2018

J. Chem. Theory Comput.

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The outcome of a coarse-grained simulation within the Dissipative Particle Dynamics framework strongly depends on the choice of the repulsive parameter between different species. Different methodologies have been used in the literature to determine these parameters towards reproducing selected experimental system properties. In this work, a systematic investigation on possible procedures for estimating the simulation parameters is conducted. We compare methods based on the Hildebrand and the Hansen solubility parameter theories, mapped into the Flory-Huggins model. We find that using the Hansen solubility parameters it is possible to achieve a high degree of coarse graining, with parameters that yield realistic values for the interfacial tension. The procedure was first applied to the water/benzene system, and then validated for water/n-octane, water/1,1dichloroethane, water/methyl cyclohexane, and water/isobutyl acetate. In all these cases, the experimental interfacial tension could be reproduced by adjusting a single correction factor. In the case of the water-benzene system, the Dissipative Particle Dynamics parameters derived using our approach were able to simultaneously describe both the interfacial tension and micellar properties of aqueous non-ionic surfactants representative of the octyl polyethylene oxide C 8 H 17 O(C 2 H 4 O) m H family. We show how the parameters can be used, within the Dissipative Particle Dynamics framework, to simulate the water/oil interface in presence of surfactants at varying concentrations. The results show, as expected, that as the surfactant concentration increases, the interfacial tension decreases and micelles form in bulk water.

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Dissipative particle dynamics study on the mesostructures of n-octadecane/water emulsion with alternating styrene–maleic acidcopolymers as emulsifier

Cited by 41 publications

References 60 publications

Dissipative Particle Dynamics Study of Interfacial Properties and the Effects of Nonionic Surfactants on Hydrocarbon/Water Microemulsions

Dissipative Particle Dynamics Study of Interfacial Properties and the Effects of Nonionic Surfactants on Hydrocarbon/Water Microemulsions

Structure–property relationship of pH‐sensitive (PCL)₂(PDEA‐b‐PPEGMA)₂ micelles: Experiment and DPD simulation

DPD Parameters Estimation for Simultaneously Simulating Water–Oil Interfaces and Aqueous Nonionic Surfactants

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Dissipative particle dynamics study on the mesostructures of n-octadecane/water emulsion with alternating styrene–maleic acidcopolymers as emulsifier

Cited by 41 publications

References 60 publications

Dissipative Particle Dynamics Study of Interfacial Properties and the Effects of Nonionic Surfactants on Hydrocarbon/Water Microemulsions

Dissipative Particle Dynamics Study of Interfacial Properties and the Effects of Nonionic Surfactants on Hydrocarbon/Water Microemulsions

Structure–property relationship of pH‐sensitive (PCL)2(PDEA‐b‐PPEGMA)2 micelles: Experiment and DPD simulation

DPD Parameters Estimation for Simultaneously Simulating Water–Oil Interfaces and Aqueous Nonionic Surfactants

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Product

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Structure–property relationship of pH‐sensitive (PCL)₂(PDEA‐b‐PPEGMA)₂ micelles: Experiment and DPD simulation