Effect of surfactant SDS on DMSO transport across water/hexane interface by molecular dynamics simulation

Hu, Yongxin; Lv, Wenjie; Zhao, Shuangliang; Shang, Yazhuo; Wang, Hualin; Liu, Honglai

doi:10.1016/j.ces.2015.05.068

Cited by 21 publications

(9 citation statements)

References 62 publications

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“…[74] We take the mean of these five values as our estimate of the self-diffusivity, and report uncertainties in our estimate as the standard deviation over the estimates from the five independent runs, to determine a value of D imp = (6.6 ± 0.2) × 10 −5 cm 2 /s. We compare this value to that of D exp = (7.1 ± 0.6) × 10 −5 cm 2 /s, computed in explicit solvent from block averaging of a 10 ns simulation conducted using the parameters given in Section 2.1, with the exception that we instead of a Langevin thermostat we implement a Nosé-Hoover thermostat with a time constant of 0.5 ps, a value commonly used in the literature, [75,76] that has been shown to reliably approximate the true dynamical time scales of the atomic system. [77] The agreement of the implicit and explicit self-diffusion coefficients within error bars indicates that the Langevin thermostat implemented within our implicit runs with a time constant of 2 ps −1 accurately mimics the dynamics of random collisions of solvent molecules with our peptide [78][79][80] resulting in dynamical time scales in good agreement with explicit solvent simulations.…”

Section: Time Scale Correspondence In Explicit and Implicit Solvent Smentioning

confidence: 99%

Thermodynamics, morphology, and kinetics of early-stage self-assembly of π-conjugated oligopeptides

Thurston

Tovar

Ferguson

2016

Molecular Simulation

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Synthetic oligopeptides containing π -conjugated cores self-assemble novel materials with attractive electronic and photophysical properties. All-atom, explicit solvent molecular dynamics simulations of Asp-Phe-Ala-Gly-OPV3-Gly-Ala-Phe-Asp peptides were used to parameterise an implicit solvent model to simulate early-stage self-assembly. Under low-pH conditions, peptides assemble into β-sheet-like stacks with strongly favorable monomer association free energies of F ≈ −25k B T . Aggregation at high-pH produces disordered aggregates destabilised by Coulombic repulsion between negatively charged Asp termini ( F ≈ −5k B T ). In simulations of hundreds of monomers over 70 ns we observe the spontaneous formation of up to undecameric aggregates under low-pH conditions. Modeling assembly as a continuoustime Markov process, we infer transition rates between different aggregate sizes and microsecond relaxation times for early-stage assembly. Our data suggests a hierarchical model of assembly in which peptides coalesce into small clusters over tens of nanoseconds followed by structural ripening and diffusion limited aggregation on longer time scales. This work provides new molecular-level understanding of early-stage assembly, and a means to study the impact of peptide sequence and aromatic core chemistry upon the thermodynamics, assembly kinetics, and morphology of the supramolecular aggregates. ARTICLE HISTORY

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Section: Time Scale Correspondence In Explicit and Implicit Solvent Smentioning

confidence: 99%

Thermodynamics, morphology, and kinetics of early-stage self-assembly of π-conjugated oligopeptides

Thurston

Tovar

Ferguson

2016

Molecular Simulation

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“…Fortunately, various simulation methods, such as Monte Carlo simulation (MC), molecular dynamics (MD), and dissipative particle dynamics (DPD), − are available to solve these problems. It is in principle viable to study the adsorption of polymer molecules at the atomistic level by using molecular dynamics (MD) . MD can provide specific information regarding the interfacial behavior of PEO-PPO-PEO triblock copolymers at hydrophobic surfaces without compromising the atomistic details.…”

Section: Introductionmentioning

confidence: 99%

“…It is in principle viable to study the adsorption of polymer molecules at the atomistic level by using molecular dynamics (MD). 17 MD can provide specific information regarding the interfacial behavior of PEO-PPO-PEO triblock copolymers at hydrophobic surfaces without compromising the atomistic details. However, the time scale and length scale accessible to classical MD is too short to allow for observing the adsorption behavior and film morphologies at hydrophobic surfaces.…”

Section: Introductionmentioning

confidence: 99%

“…The dissipative particle dynamics (DPD) is a widely used mesoscale technology and it can deal with a much larger system with a longer simulation time than can MD. On one hand, DPD provides an ideal tool for studying and understanding the various kinds surfactant systems, including the surfactants/oil/water interface, 16 self-assembly of surfactants in aqueous solution, 17 and drug loading/releasing processes. 18 On the other hand, because of the introduction of dissipative force and the coup of friction coefficient and noise amplitude, DPD proves to be an excellent methodical method for the simulation of coarse-grained systems over long length and time scales.…”

Section: Introductionmentioning

confidence: 99%

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Mesoscopic Simulations of Adsorption and Association of PEO-PPO-PEO Triblock Copolymers on a Hydrophobic Surface: From Mushroom Hemisphere to Rectangle Brush

et al. 2016

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The dissipative particle dynamics (DPD) method is used to investigate the adsorption behavior of PEO-PPO-PEO triblock copolymers at the liquid/solid interface. The effect of molecular architecture on the self-assembled monolayer adsorption of PEO-PPO-PEO triblock copolymers on hydrophobic surfaces is elucidated by the adsorption process, film properties, and adsorption morphologies. The adsorption thicknesses on hydrophobic surfaces and the diffusion coefficient as well as the aggregation number of Pluronic copolymers in aqueous solution observed in our simulations agree well with previous experimental and numerical observations. The radial distribution function revealed that the ability of self-assembly on hydrophobic surfaces is P123 > P84 > L64 > P105 > F127, which increased with the EO ratio of the Pluronic copolymers. Moreover, the shape parameter and the degree of anisotropy increase with increasing molecular weight and mole ratio of PO of the Pluronic copolymers. Depending on the conformation of different Pluronic copolymers, the morphology transition of three regimes on hydrophobic surfaces is present: mushroom or hemisphere, progressively semiellipsoid, and rectangle brush regimes induced by decreasing molecular weight and mole ratio of EO of Pluronic copolymers.

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“…Therefore, an alternative method by modifying the Langevin equation is used to resolve this problem . The modified method and the major calculation process have been reviewed in previous work …”

Section: Methodsmentioning

confidence: 99%

Understanding interfacial behaviors of isobutane alkylation with C4 olefin catalyzed by sulfuric acid or ionic liquids

et al. 2017

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The interfacial properties between the hydrocarbon phase including isobutane and 2‐butene and the catalyst phase including H2SO4 or ionic liquids (ILs) with various alkyl chain length on their imidazolium cations have been investigated using molecular dynamics (MD) simulations. Compared to H2SO4, ILs can obviously improve the interfacial width, solubility and diffusion of reactants at the interface. The ILs with longer chains on cations exhibit a significant density enrichment of alkyl chains at the interface and tend to orient themselves with alkyl chains perpendicular to the interface and protruding into the reactant phase, which is in good agreement with the van der Waals energy between the reactants and cations of the ILs. The ILs with longer chains can improve the interfacial width and facilitate the dissolution of isobutane in catalyst phase, and thus exhibit a better catalytic performance, which agrees well with alkylation experiments in this work. © 2017 American Institute of Chemical Engineers AIChE J, 64: 950–960, 2018

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Effect of surfactant SDS on DMSO transport across water/hexane interface by molecular dynamics simulation

Cited by 21 publications

References 62 publications

Thermodynamics, morphology, and kinetics of early-stage self-assembly of π-conjugated oligopeptides

Thermodynamics, morphology, and kinetics of early-stage self-assembly of π-conjugated oligopeptides

Mesoscopic Simulations of Adsorption and Association of PEO-PPO-PEO Triblock Copolymers on a Hydrophobic Surface: From Mushroom Hemisphere to Rectangle Brush

Understanding interfacial behaviors of isobutane alkylation with C4 olefin catalyzed by sulfuric acid or ionic liquids

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