scholarly journals Micellization of Pluronic P123 in Water/Ethanol/Turpentine Oil Mixed Solvents: Hybrid Particle–Field Molecular Dynamic Simulation

Polymers ◽  
2019 ◽  
Vol 11 (11) ◽  
pp. 1806
Author(s):  
Zhao ◽  
Ma ◽  
Li ◽  
De Nicola ◽  
Yu ◽  
...  
Keyword(s):  
Self Assembly ◽  
Mixed Solvent ◽  
Mixed Solvents ◽  
Simulation Method ◽  
The Self ◽  
Dynamics Simulation ◽  
Radius Of Gyration ◽  
Particle Field ◽  
Hybrid Particle ◽  
Pluronic P123

The hybrid particle–field molecular dynamics simulation method (MD-SCF) was applied to study the self-assembly of Pluronic PEO20-PPO70-PEO20 (P123) in water/ethanol/turpentine oil- mixed solvents. In particular, the micellization process of P123 at low concentration (less than 20%) in water/ethanol/turpentine oil-mixed solvents was investigated. The aggregation number, radius of gyration, and radial density profiles were calculated and compared with experimental data to characterize the structures of the micelles self-assembled from P123 in the mixed solvent. This study confirms that the larger-sized micelles are formed in the presence of ethanol, in addition to the turpentine oil-swollen micelles. Furthermore, the spherical micelles and vesicles were both observed in the self-assembly of P123 in the water/ethanol/turpentine oil-mixed solvent. The results of this work aid the understanding of the influence of ethanol and oil on P123 micellization, which will help with the design of effective copolymer-based formulations.

Self-assembly of carbon nanotubes in polymer melts: simulation of structural and electrical behaviour by hybrid particle-field molecular dynamics

Nanoscale ◽  
2016 ◽  
Vol 8 (34) ◽  
pp. 15538-15552 ◽  
Author(s):  
Ying Zhao ◽  
Maksym Byshkin ◽  
Yue Cong ◽  
Toshihiro Kawakatsu ◽  
Liberata Guadagno ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Self Assembly ◽  
Polymer Melts ◽  
Electrical Behaviour ◽  
Particle Field ◽  
Hybrid Particle

A dissipative particle dynamics simulation study on phase diagrams for the self-assembly of amphiphilic hyperbranched multiarm copolymers in various solvents

Soft Matter ◽  
2017 ◽  
Vol 13 (36) ◽  
pp. 6178-6188 ◽  
Author(s):  
Haina Tan ◽  
Chunyang Yu ◽  
Zhongyuan Lu ◽  
Yongfeng Zhou ◽  
Deyue Yan
Keyword(s):  
Phase Diagrams ◽  
Simulation Study ◽  
Self Assembly ◽  
Dissipative Particle Dynamics ◽  
Particle Dynamics ◽  
The Self ◽  
Dynamics Simulation ◽  
Dynamics Simulations ◽  
First Time ◽  
Dissipative Particle Dynamics Simulation

This work discloses for the first time the self-assembly phase diagrams of amphiphilic hyperbranched multiarm copolymers in various solvents by dissipative particle dynamics simulations.

Self-diffusion of lignite/water under different temperatures and pressure: A molecular dynamics study

2016 ◽  
Vol 30 (01) ◽  
pp. 1550253 ◽  
Author(s):  
Xinjian Liu ◽  
Yu Jin ◽  
Congliang Huang ◽  
Jingfeng He ◽  
Zhonghao Rao ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Water System ◽  
Simulation Method ◽  
The Self ◽  
Dynamics Simulation ◽  
Low Rank ◽  
Self Diffusion ◽  
Change Mechanism ◽  
Different Temperatures ◽  
Temperature And Pressure

Temperature and pressure have direct and remarkable implications for drying and dewatering effect of low rank coals such as lignite. To understand the microenergy change mechanism of lignite, the molecular dynamics simulation method was performed to study the self-diffusion of lignite/water under different temperatures and pressure. The results showed that high temperature and high pressure can promote the diffusion of lignite/water system, which facilitates the drying and dewatering of lignite. The volume and density of lignite/water system will increase and decrease with temperature increasing, respectively. Though the pressure within simulation range can make lignite density increase, the increasing pressure showed a weak impact on variation of density.

THE "FOLDING" BEHAVIORS OF HOMOPOLYMERS WITH ONE END FIXED

2004 ◽  
Vol 18 (15) ◽  
pp. 2123-2139 ◽  
Author(s):  
BIN XUE ◽  
JUN WANG ◽  
WEI WANG
Keyword(s):  
Molecular Dynamics ◽  
Chain Length ◽  
Conformational Changes ◽  
Canonical Ensemble ◽  
Interaction Strength ◽  
Simulation Method ◽  
Dynamics Simulation ◽  
Radius Of Gyration ◽  
Native Conformation ◽  
Collapse Temperature

We study the "folding" behaviors of homopolymers with one end fixed. By using canonical ensemble molecular dynamics simulation method, we observe the conformational changes during folding processes. Long chains collapse to the helical nuclei, then regroup to helix from the free-end to form the compact conformations through the middle stages of helix-like coil and helix-like cone, while short chains do not apparently have the above mentioned middle stages. Through simulated annealing, the native conformation of homopolymer chain in our model is found to be helix. We show the relations between specific heat C v (T) and radius of gyration R g (T) as functions of temperature, chain length and the interaction strength, respectively. We find that these two quantities match well and can be combined to interpret the "folding" process of the homopolymer. It is found that the collapse temperature Tθ and the native-like folding temperature T f do not change with the chain length in our model, however the interaction strength affects the values of Tθ and T f .

A mesoscopic numerical study of shear flow effects on asphaltene self-assembly behavior in organic solvents

2020 ◽  
Vol 22 (36) ◽  
pp. 20758-20770
Author(s):  
Mohammad Ahmadi ◽  
Hassan Hassanzadeh ◽  
Jalal Abedi
Keyword(s):  
Shear Flow ◽  
Organic Solvents ◽  
Self Assembly ◽  
Brownian Dynamics ◽  
Numerical Study ◽  
The Self ◽  
Dynamics Simulation ◽  
Brownian Dynamics Simulation ◽  
Assembly Behavior ◽  
Flow Effects

We employ the Brownian dynamics simulation to examine the shear flow effects on the self-assembly behavior of asphaltenes.

Cryogenic wormlike micelles

Soft Matter ◽  
2019 ◽  
Vol 15 (12) ◽  
pp. 2511-2516 ◽  
Author(s):  
Hongyao Yin ◽  
Yujun Feng ◽  
Peixun Li ◽  
James Doutch ◽  
Yixiu Han ◽  
...  
Keyword(s):  
Ethylene Glycol ◽  
Rheological Behavior ◽  
Self Assembly ◽  
Mixed Solvent ◽  
Freezing Point ◽  
The Self ◽  
Wormlike Micelles ◽  
Micellar Solutions ◽  
Zwitterionic Surfactant

Cryogenic wormlike micellar solutions with a freezing point far below 0 °C and unique rheological behavior are fabricated from the self-assembly of a C22-tailed zwitterionic surfactant in a mixed solvent of ethylene glycol and water. Such fluids could find applications in areas where viscoelasticity is highly desired at subfreezing temperatures.

Molecular insights into the self-assembly of short amphiphilic peptides FmDn and FmKn

RSC Advances ◽  
2014 ◽  
Vol 4 (105) ◽  
pp. 60741-60748 ◽  
Author(s):  
Naresh Thota ◽  
Yijia Ma ◽  
Jianwen Jiang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Self Assembly ◽  
The Self ◽  
Dynamics Simulation ◽  
Amphiphilic Peptides

Molecular dynamics simulation is reported for the self-assembly of short amphiphilic peptides FmDn and FmKn.

Dissipative particle dynamics simulation study on self-assembly of amphiphilic hyperbranched multiarm copolymers with different degrees of branching

Soft Matter ◽  
2015 ◽  
Vol 11 (43) ◽  
pp. 8460-8470 ◽  
Author(s):  
Haina Tan ◽  
Wei Wang ◽  
Chunyang Yu ◽  
Yongfeng Zhou ◽  
Zhongyuan Lu ◽  
...  
Keyword(s):  
Simulation Study ◽  
Self Assembly ◽  
Dissipative Particle Dynamics ◽  
Hyperbranched Polymers ◽  
Particle Dynamics ◽  
The Self ◽  
Dynamics Simulation ◽  
Degree Of Branching ◽  
Dynamics Simulations ◽  
Dissipative Particle Dynamics Simulation

This work demonstrates the effect of degree of branching on the self-assembly of amphiphilic hyperbranched polymers by dissipative particle dynamics simulations.

DYNAMICS OF SIMPLE FLUIDS CONFINED IN CYLINDRICAL PORE: EFFECT OF PORE SIZE

2005 ◽  
Vol 04 (01) ◽  
pp. 305-315 ◽  
Author(s):  
HYUNGJUN KIM ◽  
CHUL HEE CHO ◽  
EOK KYUN LEE
Keyword(s):  
Pore Size ◽  
Particle Diameter ◽  
Simulation Method ◽  
The Self ◽  
Dynamics Simulation ◽  
Axial Component ◽  
Cylindrical Pore ◽  
Self Diffusion ◽  
Wide Range ◽  
Wall Interaction

We study the thermodynamic and dynamical properties of Weeks–Chandler–Anderson (WCA) fluids confined in a cylindrical pore by means of a canonical molecular dynamics simulation method. The pore model is an infinitely long cylinder consisted of a thermal wall and mimics a typical carbon nanotube. The thermodynamic properties are obtained for relatively high density fluids over a wide range of pore diameters at a given temperature. The size dependence of the self-diffusion coefficients in the cylindrical pore is also investigated. It is found that, as the pore diameter decreases, the potential energy and axial component of the pressure exhibit a sharp rise and the self-diffusion coefficient decreases. The observed behaviors can be understood in terms of the geometrical confinement and attenuation of transport induced by dispersive fluid-wall interaction. In addition, anomalous diffusion is observed at the pore size corresponding to twice the particle diameter.

Sign in / Sign up

Export Citation Format

Share Document