Dissipative particle dynamics simulation of a gold nanoparticle system

Juan, Shen-ching-chi; Hua, Chih-Yu; Chen, Cheng-Lung; Sun, Xiaoqiang; Xi, Huan

doi:10.1080/08927020500035747

Cited by 26 publications

(12 citation statements)

References 16 publications

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“…Here, a is a repulsion parameter, c is the Flory-Huggins parameter, V mon is the average molar volume of monomer, R is the gas constant, 8.314 J·(mol·K) À1 , T is the equilibrium temperature, 298 K, and d are the solubility parameters of GAP, RDX, and PDMH molecular, which were evaluated as 18.08, 27.48, and 25.82 (J·cm À3 ) 1/2 , respectively, by MD simulation. According to references [26,27] the a ii values of GAP, RDX, and PDMH are 25.00, 25.00, and 5.00, respectively. And, the density and spring constant used in the simulation were set as 3.0 and 4.0, respectively.…”

Section: Mesoscopic Modeling Construction and Simulation Methodsmentioning

confidence: 98%

Multiscale Simulation on the Influence of Dimethyl Hydantoin on Mechanical Properties of GAP/RDX Propellants

Lan

Zhai

et al. 2013

Propellants Explo Pyrotec

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The influence of dimethyl hydantoin (DMH) on the mechanical properties of GAP/RDX propellant was studied by molecular dynamics (MD) and dissipative particle dynamics (DPD) simulation. The results showed that the binding energies (Ebinding) between GAP and different surfaces of RDX were in the order of (010)>(001)>(100). Compared to GAP/RDX, GAP grafted with DMH (GAP‐DMH) exhibits higher binding energies with RDX, and the sequence of Ebinding turns to (001)>(010)>(100). Radial distribution simulations demonstrated that GAP‐DMH is more close to the surfaces of RDX, increasing the van der Waals energies between GAP‐DMH and RDX. The stress and strain of GAP‐DMH/RDX excel those of GAP/RDX. DPD simulations showed that GAP‐DMH was able to restrain the agglomeration of RDX, to improve the dispersibility and to enlarge the contact surface with RDX, which also increased the mechanical properties of GAP/RDX propellant.

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Section: Mesoscopic Modeling Construction and Simulation Methodsmentioning

confidence: 98%

Multiscale Simulation on the Influence of Dimethyl Hydantoin on Mechanical Properties of GAP/RDX Propellants

Lan

Zhai

et al. 2013

Propellants Explo Pyrotec

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“…As no general protocol has been established to determine the interaction parameters between solid particles and polymers in DPD method, a blend method, which combines a modified Flory‐Huggins model and Monte Carlo simulation to calculate directly the

χ

parameters from the mixing energy between DPD beads, has been successfully applied in a gold nanoparticle DPD system . Thus, the same approach is followed in our simulation to calculate the interaction parameters between gold and other beads.…”

Section: Simulation Methodsmentioning

confidence: 99%

Dissipative particle dynamic simulation on the assembly and release of siRNA/polymer/gold nanoparticles based polyplex

Xie

et al. 2017

AIChE Journal

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Dissipative particle dynamics simulation is used to reveal the loading/release of small interfering RNA (siRNA) in pH‐sensitive polymers/gold nanoparticles (AuNPs) polyplex. The conformation dynamics of these polyplex at various Au/siRNA mass ratios, the original AuNPs sizes, polymer types, and pH values are simulated and compared to experimental results. At neutral conditions (pH = 7.4), spherical micelles with a multilayer structure are formed in siRNA/polyethyleneimine/cis‐aconitic anhydride functionalized poly(allylamine)/polyethyleneimine/11‐mercaptoundecanoic acid‐gold nanoparticle (siRNA/PEI/PAH‐Cit/PEI/MUA‐AuNP) polyplex. Large polyplex are obtained with high Au/siRNA mass ratio and/or small original AuNPs size. The release dynamics of siRNA from AuNPs‐polyplex systems were also simulated in the intracellular environment (pH = 5.0). A swelling‐demicellization‐releasing mechanism is followed while the release of siRNA is found much faster for polyplex involving charge‐reversal PAH‐Cit. These findings are qualitatively consistent with the experimental results and may provide valuable guidance in later design and optimization of delivery carriers for siRNA or other molecule probes. © 2017 American Institute of Chemical Engineers AIChE J, 64: 810–821, 2018

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“…This method had successfully reproduced the micellization of PEO-PPO-PEO block copolymers [59]. It was also proved effective to investigate several types of nanocomposites [60], especially the growth of gold nanoparticles in the presence of thiol-terminated oligohydroquinonyl ether as stabilizer [61].…”

Section: Metal Nanomaterialsmentioning

confidence: 96%

Advanced functional nanomaterials with microemulsion phase

Zhou

et al. 2011

Sci. China Technol. Sci.

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Significant progress has been made in the formulation of the functional nanomaterials with microemulsion phase. Microemulsion phase can be considered as true nanoreactors, which can be used to synthesize nanomaterials. Properties and the mechanism of nanoparticle formation with microemulsion phase are reviewed in this paper. Preparation of the various nanomaterials, such as metal nanomaterials, oxide nanomaterials, magnetic nanoparticles, inorganic and inorganic compounds nanomaterials, metallic-organic composite nanomaterials, and other composite nanomaterials, are investigated with different microemulsion phases. The possible formation mechanisms are presented with the schematic diagram. microemulsion phase, functional nanomaterials, surfactant, formation mechanism Citation: Li W, Xu P, Zhou H C, et al. Advanced functional nanomaterials with microemulsion phase.

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Dissipative particle dynamics simulation of a gold nanoparticle system

Cited by 26 publications

References 16 publications

Multiscale Simulation on the Influence of Dimethyl Hydantoin on Mechanical Properties of GAP/RDX Propellants

Multiscale Simulation on the Influence of Dimethyl Hydantoin on Mechanical Properties of GAP/RDX Propellants

Dissipative particle dynamic simulation on the assembly and release of siRNA/polymer/gold nanoparticles based polyplex

Advanced functional nanomaterials with microemulsion phase

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