scholarly journals Multicore Assemblies from Three-Component Linear Homo-Copolymer Systems: A Coarse-Grained Modeling Study

Polymers ◽  
2021 ◽  
Vol 13 (13) ◽  
pp. 2193
Author(s):  
Sousa Javan Nikkhah ◽  
Elsi Turunen ◽  
Anneli Lepo ◽  
Tapio Ala-Nissila ◽  
Maria Sammalkorpi
Keyword(s):  
Dissipative Particle Dynamics ◽  
Particle Morphology ◽  
Polymer Particle ◽  
Degree Of Polymerization ◽  
Coarse Grained ◽  
Polymer Systems ◽  
Component Systems ◽  
Morphology And Structure ◽  
Device Applications ◽  
Precision Synthesis

Multicore polymer micelles and aggregates are assemblies that contain several cores. The dual-length-scale compartmentalized solvophobic–solvophilic molecular environment makes them useful for, e.g., advanced drug delivery, high-precision synthesis platforms, confined catalysis, and sensor device applications. However, designing and regulating polymer systems that self-assemble to such morphologies remains a challenge. Using dissipative particle dynamics (DPD) simulations, we demonstrate how simple, three-component linear polymer systems consisting of free solvophilic and solvophobic homopolymers, and di-block copolymers, can self-assemble in solution to form well-defined multicore assemblies. We examine the polymer property range over which multicore assemblies can be expected and how the assemblies can be tuned both in terms of their morphology and structure. For a fixed degree of polymerization, a certain level of hydrophobicity is required for the solvophobic component to lead to formation of multicore assemblies. Additionally, the transition from single-core to multicore requires a relatively high solvophobicity difference between the solvophilic and solvophobic polymer components. Furthermore, if the solvophilic polymer is replaced by a solvophobic species, well-defined multicore–multicompartment aggregates can be obtained. The findings provide guidelines for multicore assemblies’ formation from simple three-component systems and how to control polymer particle morphology and structure.

scholarly journals Solubilization of Charged Porphyrins in Interpolyelectrolyte Complexes: A Computer Study

Polymers ◽  
2021 ◽  
Vol 13 (4) ◽  
pp. 502
Author(s):  
Karel Šindelka ◽  
Zuzana Limpouchová ◽  
Karel Procházka
Keyword(s):  
Dissipative Particle Dynamics ◽  
Water Soluble ◽  
Coarse Grained ◽  
Core Shell ◽  
Computer Study ◽  
Interpolyelectrolyte Complex ◽  
The Core ◽  
Porphyrin Derivatives ◽  
Oppositely Charged ◽  
Positively Charged

Using coarse-grained dissipative particle dynamics (DPD) with explicit electrostatics, we performed (i) an extensive series of simulations of the electrostatic co-assembly of asymmetric oppositely charged copolymers composed of one (either positively or negatively charged) polyelectrolyte (PE) block A and one water-soluble block B and (ii) studied the solubilization of positively charged porphyrin derivatives (P+) in the interpolyelectrolyte complex (IPEC) cores of co-assembled nanoparticles. We studied the stoichiometric mixtures of 137 A10+B25 and 137 A10−B25 chains with moderately hydrophobic A blocks (DPD interaction parameter aAS=35) and hydrophilic B blocks (aBS=25) with 10 to 120 P+ added (aPS=39). The P+ interactions with other components were set to match literature information on their limited solubility and aggregation behavior. The study shows that the moderately soluble P+ molecules easily solubilize in IPEC cores, where they partly replace PE+ and electrostatically crosslink PE− blocks. As the large P+ rings are apt to aggregate, P+ molecules aggregate in IPEC cores. The aggregation, which starts at very low loadings, is promoted by increasing the number of P+ in the mixture. The positively charged copolymers repelled from the central part of IPEC core partially concentrate at the core-shell interface and partially escape into bulk solvent depending on the amount of P+ in the mixture and on their association number, AS. If AS is lower than the ensemble average ⟨AS⟩n, the copolymer chains released from IPEC preferentially concentrate at the core-shell interface, thus increasing AS, which approaches ⟨AS⟩n. If AS>⟨AS⟩n, they escape into the bulk solvent.

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.

Simulation of Colloid-Polymer Systems using Dissipative Particle Dynamics

1999 ◽  
Vol 23 (1) ◽  
pp. 1-41 ◽  
Author(s):  
Jonathan B. Gibson ◽  
Kai Zhang ◽  
Ke Chen ◽  
Simon Chynoweth ◽  
Charles W. Manke
Keyword(s):  
Dissipative Particle Dynamics ◽  
Particle Dynamics ◽  
Polymer Systems

scholarly journals Use of Electrosprayed Agave Fructans as Nanoencapsulating Hydrocolloids for Bioactives

Nanomaterials ◽  
2018 ◽  
Vol 8 (11) ◽  
pp. 868 ◽  
Author(s):  
Jorge Ramos-Hernández ◽  
Juan Ragazzo-Sánchez ◽  
Montserrat Calderón-Santoyo ◽  
Rosa Ortiz-Basurto ◽  
Cristina Prieto ◽  
...  
Keyword(s):  
Uv Light ◽  
Particle Morphology ◽  
Bioactive Compound ◽  
Processing Parameters ◽  
Degree Of Polymerization ◽  
Spherical Particles ◽  
Sem Images ◽  
High Degree ◽  
Thermal Stability Of ◽  
Β Carotene

High degree of polymerization Agave fructans (HDPAF) are presented as a novel encapsulating material. Electrospraying coating (EC) was selected as the encapsulation technique and β-carotene as the model bioactive compound. For direct electrospraying, two encapsulation methodologies (solution and emulsion) were proposed to find the formulation which provided a suitable particle morphology and an adequate concentration of β-carotene encapsulated in the particles to provide a protective effect of β-carotene by the nanocapsules. Scanning electron microscopy (SEM) images showed spherical particles with sizes ranging from 440 nm to 880 nm depending on the concentration of HDPAF and processing parameters. FTIR analysis confirmed the interaction and encapsulation of β-carotene with HDPAF. The thermal stability of β-carotene encapsulated in HDPAF was evidenced by thermogravimetric analysis (TGA). The study showed that β-carotene encapsulated in HDPAF by the EC method remained stable for up to 50 h of exposure to ultraviolet (UV) light. Therefore, HDPAF is a viable option to formulate nanocapsules as a new encapsulating material. In addition, EC allowed for increases in the ratio of β-carotene:polymer, as well as its photostability.

scholarly journals A Generic Force Field for Simulating Native Protein Structures Using Dissipative Particle Dynamics

Soft Matter ◽  
2021 ◽  
Author(s):  
Rakesh K Vaiwala ◽  
Ganapathy Ayappa
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Molecular Dynamics Simulations ◽  
Dissipative Particle Dynamics ◽  
Protein Structures ◽  
Particle Dynamics ◽  
Coarse Grained ◽  
Native Protein ◽  
Dynamics Simulations

A coarse-grained force field for molecular dynamics simulations of native structures of proteins in a dissipative particle dynamics (DPD) framework is developed. The parameters for bonded interactions are derived by...

scholarly journals Polypropylene Nanocomposites Obtained byIn SituPolymerization Using Metallocene Catalyst: Influence of the Nanoparticles on the Final Polymer Morphology

2012 ◽  
Vol 2012 ◽  
pp. 1-6 ◽  
Author(s):  
Paula Zapata ◽  
Raúl Quijada
Keyword(s):  
Catalytic System ◽  
Sol Gel ◽  
Metallocene Catalyst ◽  
Particle Morphology ◽  
Polymer Particle ◽  
Silica Nanospheres ◽  
Sem Images ◽  
Transmission Electron ◽  
Polypropylene Nanocomposites

Polypropylene nanocomposites containing silica nanospheres based on the sol-gel methods were produced viain situpolymerization using a rac-Et(Ind)2ZrCl2/methylaluminoxane (MAO) system. Two different routes were used depending on the interaction between the silica nanoparticles with the catalytic system. In route 1 the nanoparticles were added together with the catalytic system (rac-Et(Ind)2ZrCl2)/(MAO) directly into the reactor, and in route 2 the metallocene rac-Et(Ind)2ZrCl2was supported on silica nanospheres pretreated with (MAO). SEM images show that when the nanospheres were added by both routes, they were replicated in the final polymer particle morphology; this phenomenon was more pronounced for PP obtained by route 2. The polypropylene (PP) nanocomposites obtained by both routes had a slightly higher percent crystallinities and crystallinity temperatures than pure PP. Transmission electron microscopy (TEM) images show that the nanospheres were well dispersed into the polypropylene matrix, particularly in the nanocomposites obtained by the support system (route 2).

Mesoscale Simulation of the Structure of Star Acrylated Poly(ethylene glycol-co-lactide) Hydrogels

2012 ◽  
Vol 1418 ◽  
Author(s):  
Seyed Sina Moeinzadeh ◽  
Esmaiel Jabbari
Keyword(s):  
Ethylene Glycol ◽  
Volume Fraction ◽  
Equations Of Motion ◽  
Dissipative Particle Dynamics ◽  
Random Force ◽  
Dynamics Simulation ◽  
Coarse Grained ◽  
Poly Ethylene Glycol ◽  
The Core ◽  
Poly Ethylene

ABSTRACTIn this work the microstructures of star acrylated poly(ethylene glycol-co-lactide) (SPELA) with different LA:EG ratios in the aqueous solution have been simulated via Dissipative Particle Dynamics (DPD) approach at the mesoscale. The system components were coarse-grained into different beads (set of atoms) which moved according to the Newton’s equations of motion integrated via a modified Velocity-Verlet algorithm. The force acting on each bead, in a specific cutoff distance (rc), was divided into a conservative force (FC), random force (FR), dissipative force (FD), bond force (FS) and bond angle force (FE). The repulsion parameters of the conservative force (αij) were calculated from the solubility parameter of the beads, each of which were extracted from an atomistic molecular dynamics simulation (MD). Simulations showed the formation of micelles with lactide and acrylate beads occupied the core and hydrophilic ethylene oxide segments extending through the water to form the corona. The micelles showed an increasing trend in size and decreasing trend in number density with increase in LA:EG ratio. Results showed that the acrylate density decreased from the center of the micelles to the core surface although the overall amount of acrylates increased due to the increase in volume. Furthermore, the running integration number of acrylate-water beads showed decreasing accessibility of acrylates to water with increasing PLA volume fraction.

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