Browse
Submit Data
Databases
API
Help

Dataset Information

22 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Effects of Repulsion Parameter and Chain Length of Homopolymers on Interfacial Properties of A_n/A_x/2B_xA_x/2/B_m Blends: A DPD Simulation Study.

ABSTRACT: We explored the effects of the repulsion parameter (aAB) and chain length (N_HA or N_HB) of homopolymers on the interfacial properties of A_n/A_x/2B_xA_x/2/B_m ternary polymeric blends using dissipative particle dynamics (DPD) simulations. Our simulations show that: (i) The ternary blends exhibit the significant segregation at the repulsion parameter (aAB = 40). (ii) Both the interfacial tension and the density of triblock copolymer at the center of the interface increase to a plateau with increasing the homopolymer chain length, which indicates that the triblock copolymers with shorter chain length exhibit better performance as the compatibilizers for stabilizing the blends. (iii) For the case of N_HA = 4 (chain length of homopolymers A_n) and N_HB (chain length of homopolymers B_m) ranging from 16 to 64, the blends exhibit larger interfacial widths with a weakened correlation between bead A_n and B_m of homopolymers, which indicates that the triblock copolymer compatibilizers (A_x/2B_xA_x/2) show better performance in reducing the interfacial tension. The effectiveness of triblock copolymer compatibilizers is, thus, controlled by the regulation of repulsion parameters and the homopolymer chain length. This work raises important considerations concerning the use of the triblock copolymer as compatibilizers in the immiscible homopolymer blend systems.

SUBMITTER: Liu D

PROVIDER: S-EPMC8309644 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

Effects of concentration and chain length of the sequence copolymer on interfacial properties of homopolymers/sequence copolymers ternary blends: A DPD simulation study.

Project description:The effect of the concentration and chain length of the copolymer AB with sequence length τ = 8 on the interfacial properties of the ternary mixtures A10/AB/B10 are investigated by the dissipative particle dynamics (DPD) simulations. It is found that: i) As the copolymer concentration varies from 0.05 to 0.15, increasing the copolymer enrichment at the center of the interface enlarges the interface width ω and reduces the interfacial tension. However, as the concentration of the sequence copolymers further increases to 0.2, because the interface has formed micelles and the micellization could lower the efficiency of copolymers as a compatibilizer, the interfacial tension exhibits a slightly increase; ii) elevating the copolymer chain length, the copolymer volumes vary from a cylinder shape to a pancake shape. The blends of the copolymer with chain length Ncp = 24 exhibit a wider interfacial width w and a lower interfacial tension γ, which indicates that the sequenced copolymer Ncp = 24 exhibits a better performance as the compatibilizers. This study illustrates the correlations between the reduction in interfacial tension produced by the sequence copolymers and their molecular parameters, which guide a rational design of an efficient compatibilizer.

| S-EPMC9321409 | biostudies-literature

DPD Study on the Interfacial Properties of PEO/PEO-PPO-PEO/PPO Ternary Blends: Effects of Pluronic Structure and Concentration.

Project description:Using the method of dissipative particle dynamics (DPD) simulations, we investigated the interfacial properties of PEO/PEO-PPO-PEO/PPO ternary blends composed of the Pluronics L64(EO13PO30EO13), F68(EO76PO29EO76), F88(EO104PO39EO104), or F127(EO106PO70EO106) triblock copolymers. Our simulations show that: (i) The interfacial tensions (γ) of the ternary blends obey the relationship γF68 < γL64 < γF88 < γF127, which indicates that triblock copolymer F68 is most effective in reducing the interfacial tension, compared to L64, F88, and F127; (ii) For the blends of PEO/L64/PPO and the F64 copolymer concentration ranging from ccp = 0.2 to 0.4, the interface exhibits a saturation state, which results in the aggregation and micelle formation of F64 copolymers added to the blends, and a lowered efficiency of the L64 copolymers as a compatibilizer, thus, the interfacial tension decreases slightly; (iii) For the blends of PEO/F68/PPO, elevating the Pluronic copolymer concentration can promote Pluronic copolymer enrichment at the interfaces without forming the micelles, which reduces the interfacial tension significantly. The interfacial properties of the blends contained the PEO-PPO-PEO triblock copolymer compatibilizers are, thus, controlled by the triblock copolymer structure and the concentration. This work provides important insights into the use of the PEO-PPO-PEO triblock copolymer as compatibilizers in the PEO and PPO homopolymer blend systems.

| S-EPMC8433662 | biostudies-literature

Molecular weight dependent vertical composition profiles of PCDTBT:PC??BM blends for organic photovoltaics.

Project description:We have used Soxhlet solvent purification to fractionate a broad molecular weight distribution of the polycarbazole polymer PCDTBT into three lower polydispersity molecular weight fractions. Organic photovoltaic devices were made using a blend of the fullerene acceptor PC??BM with the molecular weight fractions. An average power conversion efficiency of 5.89% (peak efficiency of 6.15%) was measured for PCDTBT blend devices with a number average molecular weight of Mn = 25.5 kDa. There was significant variation between the molecular weight fractions with low (Mn = 15.0 kDa) and high (Mn = 34.9 kDa) fractions producing devices with average efficiencies of 5.02% and 3.70% respectively. Neutron reflectivity measurements on these polymer:PC??BM blend layers showed that larger molecular weights leads to an increase in the polymer enrichment layer thickness at the anode interface, this improves efficiency up to a limiting point where the polymer solubility causes a reduction of the PCDTBT concentration in the active layer.

| S-EPMC4055896 | biostudies-other

Dissipative Particle Dynamics Study on Interfacial Properties of Symmetric Ternary Polymeric Blends.

Project description:We investigated the interfacial properties of symmetric ternary An/AmBm/Bn and An/Am/2BmAm/2/Bn polymeric blends by means of dissipative particle dynamics (DPD) simulations. We systematically analyzed the effects of composition, chain length, and concentration of the copolymers on the interfacial tensions, interfacial widths, and the structures of each polymer component in the blends. Our simulations show that: (i) the efficiency of the copolymers in reducing the interfacial tension is highly dependent on their compositions. The triblock copolymers are more effective in reducing the interfacial tension compared to that of the diblock copolymers at the same chain length and concentration; (ii) the interfacial tension of the blends increases with increases in the triblock copolymer chain length, which indicates that the triblock copolymers with a shorter chain length exhibit a better performance as the compatibilizers compared to that of their counterparts with longer chain lengths; and (iii) elevating the triblock copolymer concentration can promote copolymer enrichment at the center of the interface, which enlarges the width of the phase interfaces and reduces the interfacial tension. These findings illustrate the correlations between the efficiency of copolymer compatibilizers and their detailed molecular parameters.

| S-EPMC8125886 | biostudies-literature

Super Toughened Poly(lactic acid)-Based Ternary Blends via Enhancing Interfacial Compatibility.

Project description:Novel super toughened bioplastics are developed through controlled reactive extrusion processing, using a very low content of modifier, truly a new discovery in the biodegradable plastics area. The super toughened polylactide (PLA) blend showing a notched impact strength of ∼1000 J/m with hinge break behavior is achieved at a designed blending ratio of PLA, poly(butylene succinate) (PBS), and poly(butylene adipate-co-terephthalate) (PBAT), using less than 0.5 phr peroxide modifier. The impact strength of the resulting blend is approximately 10 times that of the blend with the same composition without a modifier and ∼3000% more than that of pure PLA. Interfacial compatibilization among the three biodegradable plastics took place during the melt extrusion process in the presence of a controlled amount of initiator, which is confirmed by scanning electron microscopy and rheology analysis. The synergistic effect of strong interfacial adhesion among the three blending components, the decreased particle size of the most toughened component, PBAT, to ∼200 nm, and its uniform distribution in the blend morphology result in the super tough biobased material. One of the key fundamental findings through the in situ rheology study depicts that the radical reaction initiated by peroxide occurs mainly between PBS and PBAT and not with PLA. Thus, the cross-linking degree can be controlled by adjusting renewable sourced PLA contents in the ternary blend during reactive extrusion processing. The newly engineered super toughened PLA with high stiffness and high melt elasticity modulus could reasonably serve as a promising alternative to traditional petroleum plastics, where high biobased content and biodegradability are required in diverse sustainable packaging uses.

| S-EPMC6648285 | biostudies-literature

Morphology and Performance of Polymer Solar Cell Characterized by DPD Simulation and Graph Theory.

Project description:The morphology of active layers in the bulk heterojunction (BHJ) solar cells is critical to the performance of organic photovoltaics (OPV). Currently, there is limited information for the morphology from transmission electron microscopy (TEM) techniques. Meanwhile, there are limited approaches to predict the morphology /efficiency of OPV. Here we use Dissipative Particle Dynamics (DPD) to determine 3D morphology of BHJ solar cells and show DPD to be an efficient approach to predict the 3D morphology. Based on the 3D morphology, we estimate the performance indicator of BHJ solar cells by using graph theory. Specifically, we study poly (3-hexylthiophene)/[6, 6]-phenyl-C61butyric acid methyl ester (P3HT/PCBM) BHJ solar cells. We find that, when the volume fraction of PCBM is in the region 0.4???0.5, P3HT/PCBM will show bi-continuous morphology and optimum performance, consistent with experimental results. Further, the optimum temperature (413 K) for the morphology and performance of P3HT/PCBM is in accord with annealing results. We find that solvent additive plays a critical role in the desolvation process of P3HT/PCBM BHJ solar cell. Our approach provides a direct method to predict dynamic 3D morphology and performance indicator for BHJ solar cells.

| S-EPMC4652231 | biostudies-literature

Comparison of Three Interfacial Conductive Networks Formed in Carbon Black-Filled PA6/PBT Blends.

Project description:Interfacial localization of carbon fillers in cocontinuous-structured polymer blends is well-known as a high-efficiency strategy for conductive network formation. However, a comparison with interfacial localization of carbon fillers in sea-island-structured polymer blends is lacking. Here, three types of highly efficient conductive networks formed on the basis of interfacial localization of carbon black (CB) in polyamide 6 (PA6)/poly(butylene terephthalate) (PBT) blends with different blend compositions (80/20, 50/50 and 20/80 vol/vol) were investigated and compared in terms of electrical resistivity, morphology as well as rheological and mechanical properties. The order of the electrical percolation threshold of CB in the three blends is 50/50 < 20/80 < 80/20, which can be attributed to different network structures. The rheological percolation thresholds are close to the electrical ones, confirming the formation of CB networks. The formation mechanisms for the three types of CB network structures are analyzed. All the three types of PA6/PBT-6 vol% CB composites showed improved tensile strength compared with PA6/PBT blends, being in favor for practical applications.

| S-EPMC8434115 | biostudies-literature

The Influence of Fluorination on Nano-Scale Phase Separation and Photovoltaic Performance of Small Molecular/PC<sub>71</sub>BM Blends.

Project description:To investigate the fluorination influence on the photovoltaic performance of small molecular based organic solar cells (OSCs), six small molecules based on 2,1,3-benzothiadiazole (BT), and diketopyrrolopyrrole (DPP) as core and fluorinated phenyl (DFP) and triphenyl amine (TPA) as different terminal units (DFP-BT-DFP, DFP-BT-TPA, TPA-BT-TPA, DFP-DPP-DFP, DFP-DPP-TPA, and TPA-DPP-TPA) were synthesized. With one or two fluorinated phenyl as the end group(s), HOMO level of BT and DPP based small molecular donors were gradually decreased, inducing high open circuit voltage for fluorinated phenyl based OSCs. DFP-BT-TPA and DFP-DPP-TPA based blend films both displayed stronger nano-scale aggregation in comparison to TPA-BT-TPA and TPA-DPP-TPA, respectively, which would also lead to higher hole motilities in devices. Ultimately, improved power conversion efficiency (PCE) of 2.17% and 1.22% was acquired for DFP-BT-TPA and DFP-DPP-TPA based devices, respectively. These results demonstrated that the nano-scale aggregation size of small molecules in photovoltaic devices could be significantly enhanced by introducing a fluorine atom at the donor unit of small molecules, which will provide understanding about the relationship of chemical structure and nano-scale phase separation in OSCs.

| S-EPMC5302554 | biostudies-literature

Interfacial activation of M37 lipase: A multi-scale simulation study.

Project description:Lipases are enzymes of biotechnological importance that function at the interface formed between hydrophobic and aqueous environments. Hydrophobic interfaces can induce structural transitions in lipases that result in an increase in enzyme activity, although the detailed mechanism of this process is currently not well understood for many lipases. Here, we present a multi-scale molecular dynamics simulation study of how different interfaces affect the conformational dynamics of the psychrophilic lipase M37. Our simulations show that M37 lipase is able to interact both with anionic lipid bilayers and with triglyceride surfaces. Interfacial interactions with triglyceride surfaces promote large-scale motions of the lid region of M37, spanning residues 235-283, revealing an entry pathway to the catalytic site for substrates. Importantly, these results suggest a potential activation mechanism for M37 that deviates from other related enzymes, such as Thermomyces lanuginosus lipase. We also investigated substrate binding in M37 by using steered MD simulations, confirming the open state of this lipase. The exposure of hydrophobic residues within lid and active site flap regions (residues 94-110) during the activation process provides insights into the functional effect of hydrophobic surfaces on lipase activation.

| S-EPMC5287222 | biostudies-literature

Breakdown of the first hyperpolarizability/bond-length alternation parameter relationship.

Project description:We have investigated the dependence of the static first hyperpolarizability on the bond-length alternation (BLA) parameter. Our analysis indicates that the validity of the first hyperpolarizability/BLA parameter relationship is restricted to the no-field, vacuum, limit, while it successively breaks down along with increasing polarity of a surrounding medium, becoming invalid, for instance, in an aqueous solution. This contention is based on a series of TD-DFT, TD-DFT/PCM and hybrid TD-DFT/MM calculations of the first hyperpolarizability for a set of molecular configurations generated from Car-Parrinello hybrid QM/MM simulations of the stilbazolium merocyanine chromophore in chloroform and water solvents, and on a rationalization by means of the two-state model for the first hyperpolarizability. The BLA dependence of the three parameters entering the two-state model is shown to be qualitatively different in vacuum and in solvents. Particularly, in the vacuum case, the difference between ground and excited state dipole moments goes to zero for a vanishing BLA, which is not true in the presence of an aqueous medium. In the aqueous medium, an opposing behavior of the parameters involved in the two-state model results in an almost constant first hyperpolarizability with varying BLA parameter.

| S-EPMC2944713 | biostudies-literature