The Mesoscopic Simulation on the Structures of the Surfactant Solution Using Dissipative Particle Dynamics

2005 ◽  
Author(s):  
Ki Young Kim ◽  
Ki-Taek Byun ◽  
Ho-Young Kwak
Keyword(s):  
Aqueous Solution ◽  
Structural Change ◽  
Volume Fraction ◽  
Dissipative Particle Dynamics ◽  
Sodium Dodecyl ◽  
Particle Dynamics ◽  
Hexagonal Structure ◽  
Head Group ◽  
Water Molecules ◽  
Mesoscopic Simulation

With a simple model of surfactant which consists of hydrophilic head group and hydrophobic tail groups connected by harmonic springs, structural change of the association structures of surfactant in an aqueous solution was studied using the dissipative particle dynamics (DPD) simulation. The effect of the hydrophilic interaction between the head and water molecules and the hydrophobic interaction between the tail and water molecules and the head and tail on the structural change of the association structures was studied. Simulations show that proper value of these interaction parameters could yield desirable change of the association structure depending on the concentration of the surfactant. For example, a hexagonal structure appears when the volume fraction of surfactant of SDS (sodium dodecyl sulfate) becomes 25% in aqueous solution, which is in good agreement with observation.

THE SIMULATION OF POLYSTYRENE/NANOPARTICLES COMPOSITE MICROSPHERES USING DISSIPATIVE PARTICLE DYNAMICS

2013 ◽  
Vol 12 (02) ◽  
pp. 1250111 ◽  
Author(s):  
HAILONG XU ◽  
QIUYU ZHANG ◽  
HEPENG ZHANG ◽  
BAOLIANG ZHANG ◽  
CHANGJIE YIN
Keyword(s):  
Dissipative Particle Dynamics ◽  
Sodium Dodecyl ◽  
Coarse Graining ◽  
Particle Dynamics ◽  
Coarse Grained ◽  
Polystyrene Nanoparticles ◽  
Coarse Grained Model ◽  
Composite Microspheres ◽  
Polystyrene Matrix ◽  
Materials Studio

Dissipative particle dynamics (DPD) was initially used to simulate the polystyrene/nanoparticle composite microspheres (PNCM) in this paper. The coarse graining model of PNCM was established. And the DPD parameterization of the model was represented in detail. The DPD repulsion parameters were calculated from the cohesive energy density which could be calculated by amorphous modules in Materials Studio. The equilibrium configuration of the simulated PNCM shows that the nanoparticles were actually "modified" with oleic acid and the modified nanoparticles were embedded in the bulk of polystyrene. As sodium dodecyl sulfate (SDS) was located in the interface between water and polystyrene, the hydrophilic head of SDS stretched into water while the hydrophobic tailed into polystyrene. All simulated phenomena were consistent with the experimental results in preparation of polystyrene/nanoparticles composite microspheres. The effect of surface modification of nanoparticles on its dispersion in polystyrene matrix was also studied by adjusting the interaction parameters between the OA and NP beads. The final results indicated that the nanoparticles removed from the core of composite microsphere to the surface with increase of a OA-NP . All the simulated results demonstrated that our coarse–grained model was reasonable.

DISSIPATIVE PARTICLE DYNAMICS IN SOFT MATTER AND POLYMERIC APPLICATIONS — A REVIEW

2010 ◽  
Vol 02 (01) ◽  
pp. 161-190 ◽  
Author(s):  
E. MOEENDARBARY ◽  
T. Y. NG ◽  
M. ZANGENEH
Keyword(s):  
Soft Matter ◽  
Dissipative Particle Dynamics ◽  
Particle Dynamics ◽  
Efficient Manner ◽  
Mesoscopic Simulation ◽  
Polymeric Systems ◽  
In Vivo Experiments ◽  
Simulation Techniques ◽  
Complex Fluid

Computer simulations and in particular mesoscopic simulation techniques such as the dissipative particle dynamics (DPD) technique, enable researchers to study the complexities of soft material and polymeric systems by performing in silico experimentations alongside in vivo experiments. In addition, these mesoscopic simulations allow scientists and engineers to characterize and optimize the actual experiments in a more efficient manner. The DPD is one the most reliable mesoscopic simulation techniques for phenomenological investigation of soft matter and polymeric systems. In this review, which is complimentary to an earlier review also by the present authors on DPD methodology and complex fluid application (Moeendarbary et al., 2009), we categorize and review the notable published works, and document efforts that applied the DPD simulation technique to various important soft matter and polymeric applications, over the last decade.

Simulation of Dripping Using Dissipative Particle Dynamics

2010 ◽  
Author(s):  
Sorush Khajepor ◽  
Meysam Joulaian ◽  
Ahmadreza Pishevar ◽  
Yaser Afshar
Keyword(s):  
Dissipative Particle Dynamics ◽  
Thermal Fluctuations ◽  
Particle Dynamics ◽  
Fluid Density ◽  
Mesoscopic Simulation ◽  
Wall Boundary Condition ◽  
Wide Range ◽  
Breakup Time ◽  
Dpd Simulation ◽  
Good Agreement

Dissipative Particle Dynamics (DPD) is a mesoscopic simulation approach used in wide range of applications and length scales. In this paper, a DPD simulation is carried out to study dripping flow from a nozzle. The results of this study are used to answer this question that whether DPD is capable of simulating the free surface fluid on all different scales. A novel wall boundary condition is developed for the nozzle surface that controls its penetrability, near wall fluid density oscillations and the fluid slip close to the wall. We also utilize a new method to capture the real-time instantaneous geometry of the drop. The obtained results are in good agreement with the macroscopic experiment except near the breakup time, when the fluid thread that connects the primitive drop to the nozzle, becomes tenuous. At this point, the DPD simulation can be justified by thermal length of DPD fluid and the finest accuracy of the simulation that is the radius of a particle. We finally conclude that in spite of the fact that DPD can be used potentially for simulating flow on different scales, it is restricted to the nanoscale problems, due to the surface thermal fluctuations.

Design and Characterization of Nanostructured Biomaterials via the Self-assembly of Lipids

2013 ◽  
Vol 1498 ◽  
pp. 233-238
Author(s):  
Paul Ludford ◽  
Fikret Aydin ◽  
Meenakshi Dutt
Keyword(s):  
Lipid Bilayers ◽  
Self Assembly ◽  
Dissipative Particle Dynamics ◽  
Building Blocks ◽  
Head Group ◽  
Specific Class ◽  
Multiple Control ◽  
Mesoscopic Simulation ◽  
Lipid Species ◽  
Functionalized Nanotubes

ABSTRACTWe are interested in designing nanostructured biomaterials using nanoscopic building blocks such as functionalized nanotubes and lipid molecules. In our earlier work, we summarized the multiple control parameters which direct the equilibrium morphology of a specific class of nanostructured biomaterials. Individual lipid molecules were composed of a hydrophilic head group and two hydrophobic tails. A bare nanotube encompassed an ABA architecture, with a hydrophobic shaft (B) and two hydrophilic ends (A). We introduced hydrophilic hairs at one end of the tube to enable selective transport through the channel. The dimensions of the nanotube were set to minimize its hydrophobic mismatch with the lipid bilayer. We used a Molecular Dynamics-based mesoscopic simulation technique called Dissipative Particle Dynamics which simultaneously resolves the structure and dynamics of the nanoscopic building blocks and the hybrid aggregate. The amphiphilic lipids and functionalized nanotubes self-assembled into a stable hybrid vesicle or a bicelle in the presence of a hydrophilic solvent. We showed that the morphology of the hybrid structures was directed by factors such as the temperature, the rigidity of the lipid molecules, and the concentration of the nanotubes. Another type of hybrid nanostructured biomaterial could be multi-component lipid bilayers. In this paper, we present approaches to design hybrid nanostructured materials using multiple lipid species with different chemistries and molecular chain stiffness.

Simulation of Thermal Conductivity of Nanofluids Using Dissipative Particle Dynamics

2012 ◽  
Author(s):  
Toru Yamada ◽  
Yutaka Asako ◽  
Mohammad Faghri ◽  
Chungpyo Hong
Keyword(s):  
Thermal Conductivity ◽  
Present Model ◽  
Volume Fraction ◽  
Particle Volume Fraction ◽  
Dissipative Particle Dynamics ◽  
Particle Dynamics ◽  
Interfacial Thermal Resistance ◽  
Particle Volume ◽  
Energy Conserving ◽  
Steady Heat

The effective thermal conductivity of Al2O3/water and CuO/water nanofluids were modeled by numerically solving steady heat flow in one-dimensional channels. This was accomplished by using energy conserving dissipative particle dynamics (DPDe). The effects of the interfacial thermal resistance and the Brownian motion of nanoparticles were incorporated in the model by modifying the conductive interaction parameter in the energy equation. The results were presented in the form of the thermal conductivity of nanofluids as functions of particle volume fraction and temperature, and were compared with the available experimental and analytical results. The present model agreed well with the experimental results for Al2O3/water nanofluid while there were discrepancies between the model and the results for CuO/water nanofluid.

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