Displaying publications 21 - 40 of 829 in total

Abstract:
Sort:
  1. Zaidon A, Kim G, Bakar E, Rasmina H
    Sains Malaysiana, 2014;43:775-782.
    The aim of the study was to develop response surface methodology (RSM) models for polymer loading, density, dimensional stability, strength and stiffness of compressed wood of sesenduk (Endospermum diadenum) treated with phenol formaldehyde (PF). Central composite design (CCD) using RSM with three processing parameters was studied in their specific ranges: PF concentration (PC) from 24-40%, pre-curing time (PCT), 3-9 h and compression ratio (CR), 70-90%. The experimental design was analysed and interpreted using the Design Expert Software (Stat Ease version 8) and the responses of 3d plots were built using the same software. Quadratic models in terms of PC, PCT and CR were developed for polymer loading, density, reduction in water absorption and modulus of rupture in static bending. Multiple linear equations were developed for anti-swelling efficiency and modulus of elasticity. The experimental values were in good agreement with predicted ones and the models were highly significant with correlation coefficients between 0.626 and 0.926. PC and CR had significant effects on the responses. The range of PCT used did not significantly affect the responses. It was also found that the improvement of properties ranged from moderately to highly correlated with the polymer loading in the compreg wood.
    Matched MeSH terms: Polymers
  2. Zahib IR, Md Tahir P, Talib M, Mohamad R, Alias AH, Lee SH
    Carbohydr Polym, 2021 Jan 15;252:117224.
    PMID: 33183648 DOI: 10.1016/j.carbpol.2020.117224
    Carboxymethyl starch (CMS) was produced from sago starch via carboxymethylation. The CMS with different degree of substitution (DS) ranges from 0.4 to 0.8 were mixed with polyethylene glycol (PEG) of different molecular weight and distilled water and the hydrogel was cured by electron beam irradiation with doses ranging from 25 to 35 kGy. The results revealed that CMS-PEG hydrogels with DS 0.4 give the optimum gel content when radiated at 30 kGy and with PEG 600. Thermogravimetric analysis (TGA) revealed that there are two phases exist in CMS with DS 0.4 in contrast to the three steps decomposition occurs in DS 0.6 and 0.8. It shows that the CMS with DS 0.4 is more thermally stable. Surface morphology revealed crosslinking among the blends when subjected into the radiation dose. The study shows both radiation and PEG addition improved most of the properties of CMS irrespective of the DS value.
    Matched MeSH terms: Polymers
  3. Zaharani L, Khaligh NG, Mihankhah T, Johan MR
    Mol Divers, 2021 Feb;25(1):323-332.
    PMID: 32361887 DOI: 10.1007/s11030-020-10092-4
    This paper presents the efficient synthesis of 2-amino-4H-benzo[b]pyrans using mesoporous poly-melamine-formaldehyde as a polymeric heterogeneous catalyst. According to the principals of green chemistry, the reaction was performed by the planetary ball milling process at ambient and neat conditions. The heterogeneous catalyst could be reused up to five runs with no reducing of catalytic efficiency. A variety of substituted 2-amino-4H-benzo[b]pyrans were obtained in good to excellent yields under eco-friendly conditions. Other advantages of the current methodology include short reaction time, wide substrate-scope, and use of a metal-free polymeric catalyst. Also, the current method avoids the use of hazardous reagents and solvents, tedious workup and multi-step purification. This work revealed that porous organic polymers containing Lewis base sites having acceptor-donner hydrogen bonding functional groups, and high porosity could play a vital role in the promotion of the one-pot multicomponent reactions in the solid-phase synthesis.
    Matched MeSH terms: Polymers/chemical synthesis*; Polymers/chemistry
  4. Zafar Q, Ahmad Z, Sulaiman K
    Sensors (Basel), 2015;15(1):965-78.
    PMID: 25574936 DOI: 10.3390/s150100965
    We present a ternary blend-based bulk heterojunction ITO/PEDOT:PSS/PFO-DBT: MEH-PPV:PC71BM/LiF/Al photodetector. Enhanced optical absorption range of the active film has been achieved by blending two donor components viz. poly[2,7-(9,9-di-octyl-fluorene)-alt-4,7-bis(thiophen-2-yl)benzo-2,1,3-thiadiazole] (PFO-DBT) and poly(2-methoxy-5(2'-ethylhexyloxy) phenylenevinylene (MEH-PPV) along with an acceptor component, i.e., (6,6)-phenyl-C71 hexnoic acid methyl ester. The dependency of the generation rate of free charge carriers in the organic photodetector (OPD) on varied incident optical power density was investigated as a function of different reverse biasing voltages. The photocurrent showed significant enhancement as the intensity of light impinging on active area of OPD is increased. The ratio of Ilight to Idark of fabricated device at -3 V was ~3.5 × 10(4). The dynamic behaviour of the OPD under on/off switching irradiation revealed that sensor exhibits quick response and recovery time of ∼800 ms and 500 ms, respectively. Besides reliability and repeatability in the photoresponse characteristics, the cost-effective and eco-friendly fabrication is the added benefit of the fabricated OPD.
    Matched MeSH terms: Polymers
  5. Yusuf SNF, Azzahari AD, Selvanathan V, Yahya R, Careem MA, Arof AK
    Carbohydr Polym, 2017 Feb 10;157:938-944.
    PMID: 27988011 DOI: 10.1016/j.carbpol.2016.10.032
    A binary salt system utilizing lithium iodide (LiI) as the auxiliary component has been introduced to the N-phthaloylchitosan (PhCh) based gel polymer electrolyte consisting of ethylene carbonate (EC), dimethylformamide (DMF), tetrapropylammonium iodide (TPAI), and iodine (I2) in order to improve the performance of dye-sensitized solar cell (DSSC) with efficiency of 6.36%, photocurrent density, JSC of 17.29mAcm-2, open circuit voltage, VOC of 0.59V and fill factor, FF of 0.62. This efficiency value is an improvement from the 5.00% performance obtained by the DSSC consisting of only TPAI single salt system. The presence of the LiI in addition to the TPAI improves the charge injection rates and increases the iodide contribution to the total conductivity and both factors contribute to the increase in efficiency of the DSSC. The interaction behavior between polymer-plasticizer-salt was thoroughly investigated using EIS, FTIR spectroscopy and XRD.
    Matched MeSH terms: Polymers
  6. Yusuf J, Sapuan SM, Ansari MA, Siddiqui VU, Jamal T, Ilyas RA, et al.
    Int J Biol Macromol, 2024 Jan;255:128121.
    PMID: 37984579 DOI: 10.1016/j.ijbiomac.2023.128121
    Material is an inseparable entity for humans to serve different purposes. However, synthetic polymers represent a major category of anthropogenic pollutants with detrimental impacts on natural ecosystems. This escalating environmental issue is characterized by the accumulation of non-biodegradable plastic materials, which pose serious threats to the health of our planet's ecosystem. Cellulose is becoming a focal point for many researchers due to its high availability. It has been used to serve various purposes. Recent scientific advancements have unveiled innovative prospects for the utilization of nanocellulose within the area of advanced science. This comprehensive review investigates deeply into the field of nanocellulose, explaining the methodologies employed in separating nanocellulose from cellulose. It also explains upon two intricately examined applications that emphasize the pivotal role of nanocellulose in nanocomposites. The initial instance pertains to the automotive sector, encompassing cutting-edge applications in electric vehicle (EV) batteries, while the second exemplifies the use of nanocellulose in the field of biomedical applications like otorhinolaryngology, ophthalmology, and wound dressing. This review aims to provide comprehensive information starting from the definitions, identifying the sources of the nanocellulose and its extraction, and ending with the recent applications in the emerging field such as energy storage and biomedical applications.
    Matched MeSH terms: Polymers
  7. Yusoff N, Rameshkumar P, Mohamed Noor A, Huang NM
    Mikrochim Acta, 2018 04 03;185(4):246.
    PMID: 29616348 DOI: 10.1007/s00604-018-2782-x
    An amperometric sensor for L-Cys is described which consists of a glassy carbon electrode (GCE) that was modified with reduced graphene oxide placed in a Nafion film and decorated with palladium nanoparticles (PdNPs). The film was synthesized by a hydrothermal method. The PdNPs have an average diameter of about 10 nm and a spherical shape. The modified GCE gives a linear electro-oxidative response to L-Cys (typically at +0.6 V vs. SCE) within the 0.5 to 10 μM concentration range. Other figures of merit include a response time of less than 2 s, a 0.15 μM lower detection limit (at signal to noise ratio of 3), and an analytical sensitivity of 1.30 μA·μM-1·cm-2. The sensor displays selectivity over ascorbic acid, uric acid, dopamine, hydrogen peroxide, urea, and glucose. The modified GCE was applied to the determination of L-Cys in human urine samples and gave excellent recoveries. Graphical abstract Spherical palladium nanoparticles (PdNPs) on reduced graphene oxide-Nafion (rGO-Nf) films were synthesized using a hydrothermal method. This nanohybrid was used for modifying a glassy carbon electrode to develop a sensor electrode for detecting L-cysteine that has fast response (less than 2 s), low detection limit (0.15 μM), and good sensitivity (0.092 μA μM-1 cm-2).
    Matched MeSH terms: Fluorocarbon Polymers/chemistry*
  8. Yusof NA, Zakaria ND, Maamor NA, Abdullah AH, Haron MJ
    Int J Mol Sci, 2013;14(2):3993-4004.
    PMID: 23429189 DOI: 10.3390/ijms14023993
    Molecularly imprinted polymers (MIPs) were prepared by bulk polymerization in acetonitrile using 2,4-dinitrophenol, acrylamide, ethylene glycol dimethacrylate, and benzoyl peroxide, as the template, functional monomer, cross-linker, and initiator, respectively. The MIP membrane was prepared by hybridization of MIP particles with cellulose acetate (CA) and polystyrene (PS) after being ground and sieved. The prepared MIP membrane was characterized using Fourier transform infrared spectroscopy and scanning electron microscopy. The parameters studied for the removal of 2,4-dinitrophenol included the effect of pH, sorption kinetics, and the selectivity of the MIP membrane. Maximum sorption of 2,4-nitrophenol by the fabricated CA membrane with MIP (CA-MIP) and the PS membrane with MIP (PS-MIP) was observed at pH 7.0 and pH 5.0, respectively. The sorption of 2,4-dinitrophenol by CA-MIP and PS-MIP followed a pseudo-second-order kinetic model. For a selectivity study, 2,4-dichlorophenol, 3-chlorophenol, and phenol were selected as potential interferences. The sorption capability of CA-MIP and PS-MIP towards 2,4-dinitrophenol was observed to be higher than that of 2,4-dichlorophenol, 3-chlorophenol, or phenol.
    Matched MeSH terms: Polymers
  9. Yusof Hamzah, Naurah Mat Isa, Wan Md Zin Wan Yunus
    MyJurnal
    Covalently cross-linked nanogels were prepared via irradiation of inverse micelles that had been preparedfrom radiation crosslinkable polymer, water, oil and surfactant. A mixture of polymer, water, heptane andsodium dioctyl sulfosuccinate (AOT) at certain compositions forms inverse micelles with the size rangingfrom 2 to 8 nm. The hydrophilic head of the surfactant facilitates encapsulation of water soluble polymer.If the entrapped polymer is radiation crosslinkable, it is expected that upon irradiation, polymerizationshall take place in such small and confined space, leading to formation of nano-sized polymeric gel.Meanwhile, emulsion at 2 nm size was chosen for gamma irradiation process. The formation of thenano-sized discreet gel using irradiation of inverse micelles technique was proven at a dose as low as 5kGy to obtain nanogel sized ~ 95 nm.
    Matched MeSH terms: Polymers
  10. Yung LC, Fei CC, Mandeep J, Binti Abdullah H, Wee LK
    PLoS One, 2014;9(5):e97484.
    PMID: 24830317 DOI: 10.1371/journal.pone.0097484
    The success of printing technology in the electronics industry primarily depends on the availability of metal printing ink. Various types of commercially available metal ink are widely used in different industries such as the solar cell, radio frequency identification (RFID) and light emitting diode (LED) industries, with limited usage in semiconductor packaging. The use of printed ink in semiconductor IC packaging is limited by several factors such as poor electrical performance and mechanical strength. Poor adhesion of the printed metal track to the epoxy molding compound is another critical factor that has caused a decline in interest in the application of printing technology to the semiconductor industry. In this study, two different groups of adhesion promoters, based on metal and polymer groups, were used to promote adhesion between the printed ink and the epoxy molding substrate. The experimental data show that silver ink with a metal oxide adhesion promoter adheres better than silver ink with a polymer adhesion promoter. This result can be explained by the hydroxyl bonding between the metal oxide promoter and the silane grouping agent on the epoxy substrate, which contributes a greater adhesion strength compared to the polymer adhesion promoter. Hypotheses of the physical and chemical functions of both adhesion promoters are described in detail.
    Matched MeSH terms: Polymers
  11. Yule CM, Lim YY, Lim TY
    Carbon Balance Manag, 2018 Feb 07;13(1):3.
    PMID: 29417248 DOI: 10.1186/s13021-018-0092-6
    BACKGROUND: Tropical peat swamp forests (TPSF) are globally significant carbon stores, sequestering carbon mainly as phenolic polymers and phenolic compounds (particularly as lignin and its derivatives) in peat layers, in plants, and in the acidic blackwaters. Previous studies show that TPSF plants have particularly high levels of phenolic compounds which inhibit the decomposition of organic matter and thus promote peat accumulation. The studies of phenolic compounds are thus crucial to further understand how TPSF function with respect to carbon sequestration. Here we present a study of cycling of phenolic compounds in five forests in Borneo differing in flooding and acidity, leaching of phenolic compounds from senescent Macaranga pruinosa leaves, and absorption of phenolics by M. pruinosa seedlings.

    RESULTS: The results of the study show that total phenolic content (TPC) in soil and leaves of three species of Macaranga were highest in TPSF followed by freshwater swamp forest and flooded limestone forest, then dry land sites. Highest TPC values were associated with acidity (in TPSF) and waterlogging (in flooded forests). Moreover, phenolic compounds are rapidly leached from fallen senescent leaves, and could be reabsorbed by tree roots and converted into more complex phenolics within the leaves.

    CONCLUSIONS: Extreme conditions-waterlogging and acidity-may facilitate uptake and synthesis of protective phenolic compounds which are essential for impeded decomposition of organic matter in TPSF. Conversely, the ongoing drainage and degradation of TPSF, particularly for conversion to oil palm plantations, reverses the conditions necessary for peat accretion and carbon sequestration.

    Matched MeSH terms: Polymers
  12. Yuan X, Amarnath Praphakar R, Munusamy MA, Alarfaj AA, Suresh Kumar S, Rajan M
    Carbohydr Polym, 2019 Feb 15;206:1-10.
    PMID: 30553301 DOI: 10.1016/j.carbpol.2018.10.098
    Natural polymer guar gum has one of the highest viscosities in water solution and hence, these are significantly used in pharmaceutical applications. Guar gum inter-connected micelles as a new carrier has been developed for poor water soluble rifampicin drug. The hydrogel inter-connected micelle core was formulated as a hydrophilic inner and hydrophobic outer core by using guar gum/chitosan/polycaprolactone and the carrier interaction with rifampicin was confirmed by FT-IR. The morphological observations were carried out through TEM, SEM and AFM analysis. The encapsulation efficiency and in-vitro drug release behavior of prepared hydrogel based micelle system was analyzed by UV-vis spectrometry. The anti-bacterial activity against K. pneumoniae and S. aureus was studied by observing their ruptured surface by SEM. The cytotoxicity study reveals that the pure polymeric system has no toxic effect whereas drug loaded ones showed superior activity against THP-1 cells. From the cell apoptosis analyses, the apoptosis was carried out in a time dependent manner. The cell uptake behavior was also observed in THP-1 cells which indicate that the hydrogel based micelle system is an excellent material for the mucoadhesive on intracellular alveolar macrophage treatment.
    Matched MeSH terms: Polymers/chemical synthesis; Polymers/toxicity; Polymers/chemistry*
  13. Yu Z, Liu J, Tan CSY, Scherman OA, Abell C
    Angew Chem Int Ed Engl, 2018 03 12;57(12):3079-3083.
    PMID: 29377541 DOI: 10.1002/anie.201711522
    The ability to construct self-healing scaffolds that are injectable and capable of forming a designed morphology offers the possibility to engineer sustainable materials. Herein, we introduce supramolecular nested microbeads that can be used as building blocks to construct macroscopic self-healing scaffolds. The core-shell microbeads remain in an "inert" state owing to the isolation of a pair of complementary polymers in a form that can be stored as an aqueous suspension. An annealing process after injection effectively induces the re-construction of the microbead units, leading to supramolecular gelation in a preconfigured shape. The resulting macroscopic scaffold is dynamically stable, displaying self-recovery in a self-healing electronic conductor. This strategy of using the supramolecular assembled nested microbeads as building blocks represents an alternative to injectable hydrogel systems, and shows promise in the field of structural biomaterials and flexible electronics.
    Matched MeSH terms: Polymers
  14. Yousif E, Ahmed DS, Ahmed AA, Hameed AS, Muhamed SH, Yusop RM, et al.
    Environ Sci Pollut Res Int, 2019 Apr;26(10):9945-9954.
    PMID: 30739295 DOI: 10.1007/s11356-019-04323-x
    Although plastic induces environmental damages, almost the consumption of poly(vinyl chloride) never stops increasing. Therefore, this work abstracted by two parts, first, synthesis of Schiff bases 1-4 compounds through the reaction of amino group with appropriate aromatic aldehyde, reaction of PVC with Schiff bases compounds 1-4 in THF to form a new modified PVC-1, PVC-2, PVC-3, and PVC-4. The structures of Schiff bases 1-4 and the modified PVC-1, PVC-2, PVC-3, and PVC-4 have been characterized by different spectroscopic analyses. Second, the influence of introducing 4-amino-1,2,4-triazole as a pendent groups into PVC chain investigated on photostability rules of tests. The modified polymers photostability investigated by observing indices (ICO, Ipo, and IOH), weight loss, UV and morphological studies, and all results obtained indicated that PVC-1, PVC-2, PVC-3 and PVC-4 gave lower growth rate of ICO, IPO, and IOH through UV exposure time. The photostability are given as PVC-4 
    Matched MeSH terms: Polymers/radiation effects*; Polymers/chemistry
  15. Yong YY, Ong MWK, Dykes G, Choo WS
    FEMS Microbiol Lett, 2021 01 26;368(1).
    PMID: 33338235 DOI: 10.1093/femsle/fnaa214
    Staphylococcus aureus and Pseudomonas aeruginosa are bacteria that cause biofilm-associated infections. The aim of this study was to determine the activity of combined betacyanin fractions from Amaranthus dubius (red spinach) and Hylocereus polyrhizus (red pitahaya) against biofilms formed by co-culture of S. aureus and P. aeruginosa on different polymer surfaces. Various formulations containing different concentrations of the betacyanin fractions were investigated for biofilm-inhibiting activity on polystyrene surfaces using crystal violet assay and scanning electron microscopy. A combination of each betacyanin fraction (0.625 mg mL-1) reduced biofilm formation of five S. aureus strains and four P. aeruginosa strains from optical density values of 1.24-3.84 and 1.25-3.52 to 0.81-2.63 and 0.80-1.71, respectively. These combined fractions also significantly inhibited dual-species biofilms by 2.30 and reduced 1.0-1.3 log CFU cm-2 bacterial attachment on polymer surfaces such as polyvinyl chloride, polyethylene, polypropylene and silicone rubber. This study demonstrated an increase in biofilm-inhibiting activity against biofilms formed by two species using combined fractions than that by using single fractions. Betacyanins found in different plants could collectively be used to potentially decrease the risk of biofilm-associated infections caused by these bacteria on hydrophobic polymers.
    Matched MeSH terms: Polymers/analysis
  16. Yin CY, Aroua MK, Daud WM
    Water Sci Technol, 2007;56(9):95-101.
    PMID: 18025736
    Palm shell activated carbon was modified via surface impregnation with polyethyleneimine (PEI) to enhance removal of Cu(2+) from aqueous solution in this study. The effect of PEI modification on batch adsorption of Cu(2+) as well as the equilibrium behavior of adsorption of metal ions on activated carbon were investigated. PEI modification clearly increased the Cu(2+) adsorption capacities by 68% and 75.86% for initial solution pH of 3 and 5 respectively. The adsorption data of Cu(2+) on both virgin and PEI-modified AC for both initial solution pH of 3 and 5 fitted the Langmuir and Redlich-Peterson isotherms considerably better than the Freundlich isotherm.
    Matched MeSH terms: Polymers/chemistry*
  17. Yellepeddi VK, Sheshala R, McMillan H, Gujral C, Jones D, Raghu Raj Singh T
    Drug Discov Today, 2015 Jul;20(7):884-9.
    PMID: 25668579 DOI: 10.1016/j.drudis.2015.01.013
    Punctal plugs (PPs) are miniature medical implants that were initially developed for the treatment of dry eyes. Since their introduction in 1975, many PPs made from different materials and designs have been developed. PPs, albeit generally successful, suffer from drawbacks such as epiphora and suppurative canaliculitis. To overcome these issues intelligent designs of PPs were proposed (e.g. SmartPLUG™ and Form Fit™). PPs are also gaining interest among pharmaceutical scientists for sustaining drug delivery to the eye. This review aims to provide an overview of PPs for dry eye treatment and drug delivery to treat a range of ocular diseases. It also discusses current challenges in using PPs for ocular diseases.
    Matched MeSH terms: Polymers/chemistry*
  18. Yassin SM, Mohamad D, Togoo RA, Sanusi SY, Johari Y
    J Mech Behav Biomed Mater, 2023 Sep;145:106037.
    PMID: 37499522 DOI: 10.1016/j.jmbbm.2023.106037
    The purpose of this study was to systematically review the impact of nanofillers on the physicomechanical properties of resin-based pit and fissure sealants (RBS). This review included in vitro studies with full-length English-language articles reporting on the physicomechanical properties of nanofilled RBS until February 2023. PubMed, Web of Sciences, Scopus, and LILACS databases were accessed for literature searches. The review was formulated based on the Preferred Reporting Items for Systematic Review and Meta-Analyses (PRISMA) guidelines and used the Consolidated Standards of Reporting Trials (CONSORT) guidelines and risk of bias Cochrane tool for quality assessment. The search resulted in 539 papers, of which 22 were eligible to be included in the review. Inorganic, polymeric, core-shell, and composite nanomaterials were used to reinforce the studied RBS. The inherent nature of the nanomaterial used, its morphology, concentration, and volume used were the primary parameters that determined the nanomaterial's success as a filler in RBS. These parameters also influenced their interaction with the resin matrix, which influenced the final physicomechanical properties of RBS. The use of nanofillers that were non-agglomerated and well dispersed in the resin matrix enhanced the physicomechanical properties of RBS.
    Matched MeSH terms: Polymers
  19. Yaradoddi JS, Banapurmath NR, Ganachari SV, Soudagar MEM, Mubarak NM, Hallad S, et al.
    Sci Rep, 2020 12 15;10(1):21960.
    PMID: 33319818 DOI: 10.1038/s41598-020-78912-z
    The main goal of the present work was to develop a value-added product of biodegradable material for sustainable packaging. The use of agriculture waste-derived carboxymethyl cellulose (CMC) mainly is to reduce the cost involved in the development of the film, at present commercially available CMS is costly. The main focus of the research is to translate the agricultural waste-derived CMC to useful biodegradable polymer suitable for packaging material. During this process CMC was extracted from the agricultural waste mainly sugar cane bagasse and the blends were prepared using CMC (waste derived), gelatin, agar and varied concentrations of glycerol; 1.5% (sample A), 2% (sample B), and 2.5% (sample C) was added. Thus, the film derived from the sample C (gelatin + CMC + agar) with 2.0% glycerol as a plasticizer exhibited excellent properties than other samples A and B. The physiochemical properties of each developed biodegradable plastics (sample A, B, C) were characterized using Fourier Transform Infra-Red (FTIR) spectroscopy and Differential Scanning Calorimetry (DSC), Thermogravimetric analysis (TGA). The swelling test, solubility in different solvents, oil permeability coefficient, water permeability (WP), mechanical strength of the produced material was claimed to be a good material for packaging and meanwhile its biodegradability (soil burial method) indicated their environmental compatibility nature and commercial properties. The reflected work is a novel approach, and which is vital in the conversion of organic waste to value-added product development. There is also another way to utilize commercial CMC in preparation of polymeric blends for the packaging material, which can save considerable time involved in the recovery of CMC from sugarcane bagasse.
    Matched MeSH terms: Polymers
  20. Yana J, Chiangraeng N, Nimmanpipug P, Lee VS
    J Mol Graph Model, 2021 09;107:107946.
    PMID: 34119952 DOI: 10.1016/j.jmgm.2021.107946
    Conformational search for the most stable geometry connection of 16 sets of polydopamine (PDA) tetramer subunits has been systematically investigated using density functional theory (DFT) calculations. Our results indicated that the more planar subunits are, the more stable they are. This finding is in good agreement with recent experimental observations, which have suggested that PDA are composed of the nearly planar subunits that appear to be stacked together via the π-π interactions to form graphite-like layered aggregates associated with the balance of the intramolecular hydrogen bonds and steric effects from the indole and catechol moieties. Molecular dynamics (MD) simulations of 16 spherical clusters of the tetramer subunits of PDA in the gas and aqueous phase were performed at 298 K and confirmed the stability of supramolecular tetramer aggregates. The complex formation and binding energy of all 16 clusters are very strong although the shapes of the clusters in aqueous solution are not spherical and are very much different from those in the gas phase. The aggregations of all 16 clusters in aqueous solution were also confirmed from the profiles of the Kratky plot and the radius of gyration of all clusters. Our MD results in both gas phase and aqueous solution pointed out that there are high possibilities of aggregations of the 16 kinds of tetramer subunits although the conformations of each tetramer subunit are not flat. In summary, this work brings an insight into the controversial structure of PDA tetramer units and explains some of the important structural features found in the aqueous phase in comparison to the gas phase.
    Matched MeSH terms: Polymers*
Filters
Contact Us

Please provide feedback to Administrator (afdal@afpm.org.my)

External Links