ABSTRACT Сhitosan-ferulic acid conjugates were synthesized by carbodiimide method and characterized by UV and FTIR spectroscopy. It has been determined that by varying the ratio of components during synthesis it is possible to obtain conjugates with desired ferulic acid content up to 50 μg ferulic acid/1 mg chitosan. Positively charged (zeta potential ~ +20.0 mV) hydrogel particles based on the obtained

ABSTRACT Herein, we synthesized poly(methacrylic acid) [p(MAAc] hydrogels by an effective and simple free radical polymerization process and then silver, cobalt, and their bimetallic nanoparticles (NPs) were synthesized by using p(MAAc) as a template. Upon loading of Ag (I) and Co (II) ions by p(MAAc) hydrogels from their corresponding aqueous salt solutions, these metal ions loaded hydrogels were

ABSTRACT The formation of three-dimensional (3D) interconnected carbon network throughout insulative polymer matrix is advantageous to elaborating electrically conductive nanocomposites. Herein, oil-in-water (O/W) Pickering emulsion stabilized by carbon nanohybrids assembled with reduced graphene oxide (RGO) and carbon nanotubes (CNTs) was utilized as a template to achieve core-shell structured poly(methyl

ABSTRACT Brain injuries, and neurodegenerative diseases can result in significant disability, lowered quality of life, and mortality. Current treatments including autologous nerve grafts are insufficient. This work presents the creation of new biomimetic supramolecular assemblies as a scaffold for potential applications in neural tissue regeneration. It is composed of polyethylene glycol amide core-conjugated

ABSTRACT In order to overcome the problems such as low yield and complex products caused by direct esterification reaction of glutamic acid and cholesterol for the preparation of glutamic cholesterol ester (GCE), the new synthesis protocol was proposed. In this process, the amino of glutamic acid was first protected with a phthalimido group to produce followed N-phthaloyl-glutamic anhydride. Then,

ABSTRACT The direct utilization of fluorescent signals to explore biological property or sensing performance has been extensively studied in recent years, whereas the employment of lanthanide ions as tracking agents for the shape memory process will be very rare. In this work, polyvinyl alcohol (PVA) has been attached by tryptophan and such polymeric host could bind well with both europium and terbium

ABSTRACT This paper studies the deviation rate between natural knee cartilage and polyvinyl alcohol hydrogel artificial cartilage under different compression conditions; when the artificial cartilage is subjected to loads of 10 N, 30 N, 50 N, 70 N, and 90 N, the relationship between Poisson’s ratio and the stress; simulates the stress-strain/ relationship of adding macromolecular activator to synovial

ABSTRACT This paper presents an investigation of atomic force microscopy (AFM) in the force-distance mode for self-assembled monolayers (SAM) by means of molecular dynamics modeling methods. A model system of SAM of biphenyldithiol (BPDT) on a gold substrate and a gold tip with a diameter of 10 nm were used. This work has reproduced the general behavior of force–distance curves in similar systems observed

ABSTRACT Polydimethylsiloxane (PDMS) has been used extensively for microfluidic devices due to its chemical properties allowing for rapid molding and versatile biological application. Soft lithography-based PDMS fabrication primarily comprises casting from patterned photoresist on a silicon wafer. The patterned photoresist is often replaced with the cast PDMS as a more durable template mold for final

ABSTRACT Cycling stability of electrodes is a key performance index that determines the working life of supercapacitors. However, unlike specific capacitance and coulombic efficiency, nearly all researches in the literature report the cycling performance of electrodes with only one cyclic voltammetry (CV) scan rate/galvanostatic charge/discharge (GCD) current density, which is highly likely to overestimate

ABSTRACT In this study, reduced graphene oxide sheets (RGO) were previously modified by silane coupling when composited with Poly (phenylene sulfide) (PPS)/polyamide 6 (PA6) blends with a mass proportion of 4:6. Then the blends of RGO/PPS/PA6 were prepared under different mixing sequences, and it was found that the thermal conductivity of composite prepared by two-step blending showed enhanced values

ABSTRACT Porous hollow hydroxyapatite (HA) microspheres were synthesized by biomineralization using Ca(NO3)2 · 4H2O and (NH4)3PO4 · 3H2O as starting materials and tea saponin as a template. With increasing amounts of tea saponin, the HA morphology exhibited a variation from irregular floccules to rod-like, which formed a spherical prototype, and then grew into porous hollow microspheres. With further

ABSTRACT In this work, we present methodologies for the quantification of confidence in bottom-up coarse-grained models for molecular and macromolecular systems. Coarse-graining methods have been extensively used in the past decades in order to extend the length and time scales accessible by simulation methodologies. The quantification, though, of induced errors due to the limited availability of fine-grained

ABSTRACT Nematic liquid crystals (LCs) normally contain both integer and half-integer topological charges. In this work, we investigate topological charge evolution dynamics in nematic LCs by the phase-field model. We observe the annihilation of the topological charge, and the total number of charges decreases to two cores with time evolution in a disk. A significant decrease in charges is observed

ABSTRACT Coloading and codelivery of hydrophilic and hydrophobic drugs as techniques for effective therapy have drawn attention but still present a challenge owing to the opposite nature of both drugs. Therefore, determining a convenient method for coloading and coreleasing hydrophilic and hydrophobic drugs in the development of biomedical devices is important. We constructed multilayer films with

ABSTRACT For the development of self-assembly donor-σ-acceptor (D-σ-A) molecules, a series of D-σ-A low-molecular mass organogelators, consisting of tetrathiafulvalene (D) and cyanobiphenyl (A) connected by a thioalkanoyloxy spacer of varying lengths modified with hydrophobic chains incorporating amide groups on the side, was designed and readily synthesized. Their gelation properties were studied

ABSTRACT In this research, a novel dual-responsive supermagnetic chitosan/iron oxide nanocomposite hydrogel beads (CH/MION) was prepared using sodium tripolyphosphate (STPP) as cross linking agent. The prepared CH/MION hydrogel was systematically characterized by Fourier transforminfrared spectroscopy (FT-IR), scanning electron microscopy (SEM) X-ray diffraction (XRD), and vibrating sample magnetometer

In order to improve hydrophobic surfaces with low fluorine content, an incomplete fluoroalkyl-capped polyhedral oligomeric silsesquioxane (ap-FPOSS) was synthesized as an initiator and used to initiate methylmethacrylate (MMA) to produce polymer ap-FPOSS-PMMA100,150,200 by atom transfer radical polymerization (ATRP). Compared with fluorine-free ap-POSS-PMMA and PMMA polymers, the films cast from 200

Polymersomes are self-assembled nanostructures with high loading capacity, possibility to deliver hydrophilic as well as hydrophobic drugs and stealth characteristic resulting in low immunogenicity. These vesicles can be used to deliver enzyme drugs such as L-asparaginase (ASNase), a first line drug for acute lymphoblastic leukemia treatment. Here, polymersomes based on three semi-crystalline copolymers

The surface roughness of silk fibroin biomaterials affects the adhesion and growth of cells on their surface. Silk fibroin molecules exhibit the natural ability to self-assemble. By utilizing this feature, a silk fibroin film with rough surfaces can be easily prepared. Scanning electron microscopy and atomic force microscopy results showed micro-/nanoscale protrusions with a uniform distribution over

A compressively stressed poly (dimethylsiloxane) (PDMS) film with a sputtered gold film can buckle owing to the difference between the Young’s modulus of the PDMS film and that of the gold film. The instability of stress is observed at the interface between materials with different Young’s modulus. The experiment conducted in this study revealed the important factors that affect the evolution of strips

A Capillary Break-up Extensional Rheometer (CaBER) was modified to enable measurements of the axial force in combination with the related displacement. This makes it possible to determine the separation energy W s e p N , the tackiness, of a polymer solution between two parallel plates with the CaBER. Separation energies of solutions of linear polystyrene, comb polystyrene and linear poly(methyl methacrylate)

The objective of this study was to formulate hydrophilic matrices for a controlled delivery of Piroxicam using carboxymethyl xanthan gum derivatives (CMX). CMXs with various degrees of substitution (DS = 0.22, 1.70 and 2.85) were synthesized by an etherification reaction, and their characterization was realized by FT-IR spectroscopy, X-ray diffraction, and scanning electron microscopy. Different tablets

To broaden the applications of alkyl gadolinium (Gd) compounds, a new enhanced hydrophilic soft congeries were fabricated with nonionic surfactant alcohol ethoxylate (AEO) when the micelles constructed in aqueous media. Polyamidoamine (PAMAM) dendrimer was also added to the micellar solution to improve their stability. It was found that the aggregates showed high nuclear magnetic resonance (NMR) contrast

In this work, we reported a cuprous oxide/polypropylene (Cu2O/PP) fibrous membrane with superhydrophobic (WCA = 151.8°±2.1°) and superlipophilic (OCA = 0°) for highly efficient oil/water separation through melt-electrospinning and magnetron sputtering, respectively. The surface morphology, microstructure, and wettability of the modified membrane were characterized by atomic force microscopy, scanning

In this work, amorphous Fe-Ni-B magnetic nanoparticles were synthesized, and oleic acid (OA) was used to improve the hydrophobic and oleophilic performance. The core-cell Fe-Ni-B@OA particles were used to prepare magnetic nanofluids to effectively remove oil slicks. The results of X-ray and electron diffractions show that the samples were spherical amorphous particles with 10~13 nm diameters. The Fe-Ni-B@OA

Three supramolecular gelators (2a, 3a, 3b) of a benzene 1,3,5-tricarboxamide (BTA) motif were synthesized and studied for their gelation behavior. 3a and 3b were designed and synthesized for the first time. 3a showed excellent gelation behavior in a variety of aromatic solvents with minimum gel concentration in the range of 0.7% (w/v)–2.1% (w/v). The morphology of the stable gels indicated the formation

Recently, layered double hydroxides (LDHs) have been extensively researched for their anion exchange capabilities and exhibit a layered structure with a host layer of octahedrally coordinated metal cations and a guest layer (interlayer) of anions. In this study, we synthesized a CM-β-CD•Zn–Al LDH by anion exchange method to study the anionization of cyclodextrin (CD) to promote its incorporation into

ABSTRACT The influence of ferroelectric BaTiO3 nanoparticles on the dielectric constant in the isotropic phase of the isotropic-nematic phase transition is studied within Landau phenomenological theory. The ferroelectric BaTiO3 nanoparticles dependence of transition temperature and dielectric constant in the isotropic phase is calculated. We compare our theoretical results with experimental data available

ABSTRACT The controlled laser air-force detection (CLAFD) technique was developed to explore the feasibility of multi-mechanical property detection of polyurethane by single excitation mode. The adhesiveness, elastic modulus, hardness, resilience, and cohesiveness of polyurethane were predicted by the global variable partial least squares regression (Gv-PLSR) algorithm. Different preprocessing methods

ABSTRACT Expanded graphite (EG)/LiCl-NaCl phase change composites are prepared by aqueous solution method with different EG amount and forming pressure to enhance heat conduction for high-temperature latent heat thermal energy storage application. Their microstructure and thermal conductivity are characterized. Results indicate that the composites are uniform and the LiCl-NaCl eutectic is well dispersed

ABSTRACT Self-assembly of binary block copolymer blends in thin film induced by solvent vapor annealing has been systematically studied. The diblock copolymers polystyrene-b-poly(2-vinylpyridine) with different molecular weights and volume fractions were blended with different molar ratios to cast thin films on silica substrate by spin coating. The films were annealed separately in the vapor of ethanol

ABSTRACT A novel and smart hydrogel was synthesized from N, N dimethyl acrylamide (DMAAm), gelatin, and citric acid (CA) red apple peel extract (RApE) to be utilized as a multi-functional food packaging material. The p(Gelatin-co-DMAAm)/CA-RApE was prepared through a redox polymerization technique in film form in petri dishes. Mechanical and water resistance of the p(Gelatin-co-DMAAm)/CA-RApE was improved

ABSTRACT We prepared nano/microgels by precipitation copolymerization of N-isopropylacrylamide (NIPAAm), and one of three different carboxyalkyl methacrylamides [methacryloylamido hexanoic acid (M5), 8-methacryloylamido octanoic acid (M7), and 11-methacryloylamido undecanoic acid (M10)], either in the acid forms or as carboxylates (potassium salts). The hydrodynamic diameter (Dh) of the nano/microgels

ABSTRACT We are reporting on the interaction of zinc oxide (ZnO) nanoparticles (NPs) with the lyotropic phase comprises of Polyoxyethylene (20) sorbitan monolaurate and protic solvent ethylene glycol. The concentration of the NPs has been varying from 0.05 to 0.5 wt%. Multiwall lamellar and inverse phases have been observed at lower and higher concentration of ZnO NPs doping. Interestingly, the organization

ABSTRACT Nowadays, the soft material, dielectric elastomers (DEs) are being used for many engineering applications due to their exceptional properties like high strain rate sensitivity, low power consumption, capable of static force measurement and capability of changing dimensions when subjected to voltage. They have the ability of converting mechanical energy to electrical energy and vice versa.

ABSTRACT Aggregation of amyloid β peptides (AβP) forming fibrils and senile plaques is associated with numerous neurodegenerative disorders such as Alzheimer’s disease (AD). While there is no cure for AD, there is a possibility to retard and prevent the impairment. Inhibiting or interfering the aggregation of Aβ using fullerenes has shown to be a promising strategy to treat AD. The hydrophobic nature

ABSTRACT This editorial discusses the broad range and scope of this special issue of Soft Materials. All articles deal with the challenge to model and/or simulate various types of systems of soft matter. Depending on the microscopic insight deemed to understand macroscopic properties, different tailor-made approaches are needed to reliably explain such properties. In the past decades, this led to many

ABSTRACT Strain localization is a ubiquitous phenomenon of soft matters subjected to strain. Polymeric materials are a very important class of soft materials and widely used nowadays. Polymers have unique strain localization behavior such as crazing during tensile deformation. How to understand the mechanism at the molecular level of strain localization in polymeric materials has become an important

ABSTRACT A novel synthetic polymer-plant-precursor carbonization technique was developed. Carbon micro coils were prepared by the carbonization of plant helical vessels coated with polyaniline or poly(acrylonitrile-co-acrylic acid). The helical vessels served as a helical guide, while the synthetic polymers coated on the vessel surface, which consisted of cellulose, were transformed into carbon material

ABSTRACT Graphene, a two-dimensional nanomaterial, is a promising material for desalination and purification of organic and inorganic pollutants in the aqueous system. This review illustrates recent advancement and development using molecular dynamics simulations on graphene-based materials, including graphene and derivatives such as graphene oxide, for water purification applications. To this end

ABSTRACT In this study, graphene oxide (GO) was synthesized using Hummers, modified Hummers and improved Hummers methods, and then freestanding membranes were prepared based on these materials. Effects of different GO preparation methods on C/O ratio and interlayer spacing of freestanding membranes were studied. Structure of these membranes was studied by X-ray diffraction, contact angle, XRF, FT-IR

ABSTRACT Predicting glass transition temperature for rubber and rubber composites is immensely important for tire industry for the development of products and fine-tune process conditions. Molecular dynamics simulation is been used to predict glass transition temperature as a function of molecular-level structural changes, e.g., composition (functional groups), topology, and polymerization. However

ABSTRACT In order to better understand the influences of polyimide (PI) skeleton structure and freeze-drying process on the properties of PI aerogel materials, PI molecular chains (ODPA-ODA, BPDA-ODA, BPDA-PPDA) with different stiffnesses and flexibilities were designed and a series of PI aerogels were accordingly fabricated by freeze-drying technique. The aerogels produced featured light weight (density

ABSTRACT A coating on the surfaces of metallic implants to promote bone cell integration as well as prevent infection is highly desired for orthopedic surgeries. A novel antibacterial peptide was grafted onto an osteoinductive coating and the modified coating was tested for its antibacterial properties and biocompatibility with bone cells in vitro. A layer of chitosan hydrogel was chemically attached

ABSTRACT The effects of coarse-graining on the thermodynamic properties of molecular liquids are studied by computing the standard molar entropies of chloroform, 1,4-dioxane and neopentane using the two-phase thermodynamic (2PT) model. From the trajectory of molecular dynamics simulations, the entropy associated with changing the level of resolution is measured. The entropic contribution coming from

ABSTRACT A novel series of biscyanovinyl diphenylbenzothiadiazole-based polycatenars with 3,4,5-trialkoxyl benzene units at both ends were synthesized in high yield. The terminal alkyl chain length had great effect on the self-assembly properties. Upon terminal alkyl chain elongation, these compounds showed a mesophase transition from Colrec/p2 mm phase to Colhex/p6 mm phase in their bulk states and

ABSTRACT Grand-canonical Monte Carlo simulations were carried out to investigate the adsorption and separation of the binary mixture of CO2, SO2, and H2S in neutral and charged armchair single-walled carbon nanotubes (SWCNTs) at low pressures and 303 K. SWCNTs with diameter of 2.17, 2.71, and 3.26 nm and intertube distance of 1.0 nm were modeled. Fixed charges of −0.04 e to +0.04 e were placed on each

ABSTRACT In an effort to assist researchers in choosing basis sets for quantum mechanical modeling of molecules (i.e. balancing calculation cost versus desired accuracy), we present a systematic study on the accuracy of computed conformational relative energies and their geometries in comparison to MP2/CBS and MP2/AV5Z data, respectively. In order to do so, we introduce a new nomenclature to unambiguously

ABSTRACT In this study, we determine the strain rate and temperature-dependent mechanical material behavior as well as the glass transition temperature and coefficient of thermal expansion of polyethylene melts using molecular dynamics simulation. In order to achieve realistic chain lengths polyethylene was simulated by three different coarse-grained models of various bead sizes. All simulations are

ABSTRACT The tacticity of vinyl polymer chains strongly affects the physical properties of polymeric materials, as example the chain conformations and stiffness. In the present work we tested how the hybrid Particle-Field Molecular Dynamics (PF-MD) technique is capable to describe conformational differences of polymer chains as function of the tacticity. In particular, we focus on tacticity effect

ABSTRACT The aim of this study was to prepare novel bio-based maghemite (Fe2O3) nanocomposites as reduced graphene oxide (rGO)-doped Fe2O3 nanocomposites (Fe2O3/rGO NCs) and to investigate on their interaction with human serum albumin (HSA) as a natural polymer. Various photochemical and conformational techniques such as Fourier transform infrared spectrum, X-ray diffraction, Raman spectroscopy, scanning

ABSTRACT Lyotropic phases are derived from cetyl pyridinium chloride and sodium dodecyl sulfate surfactants via dissolving them in water and glycerol. A significant increase in the dielectric permittivity of lyotropic mixtures has been observed as a function of increasing temperature in all lyotropic phases irrespective of surfactant nature. A single relaxation peak corresponding to the Cole-Cole relaxation

ABSTRACT A novel method is developed to analyze the structural formation of colloidal particles based on image recognition via a convolutional neural network (CNN). This makes it possible to analyze various complex structures that are difficult to study using a traditional bond-order parameter analysis. Molecular dynamics simulations on soft colloidal systems are performed in quasi two-dimensional

ABSTRACT Due to their computational efficiency, coarse-grained (CG) models have become increasingly popular for simulating soft condensed matter. At least in principle, bottom-up CG models can reproduce the properties of all-atom (AA) models that are observable at the CG resolution. Unfortunately, the resulting effective potentials vary with thermodynamic state point, which can significantly limit

ABSTRACT Polyethylene/exfoliated graphite platelet (PE/EGP) composites with enhanced thermal conductivities were developed. EGP was obtained by zirconium dioxide-based ball-milling technique using urea as a modifying agent. The PE/EGP composites were prepared using a HAAKE rotational rheometer followed by a hot press operation. The structure and morphology of the EGP were characterized by X-ray diffraction

ABSTRACT This report presents recent progress in computational modeling efforts on blend morphology of P3HT:PCBM-based bulk heterojunction (BHJ) thin-film organic solar cells (OSCs). Improving power conversion efficiency (PCE), developing cost-effective fabrication methods and designing suitable electron donor and acceptor materials have been the most critical issues related to organic solar cell research

ABSTRACT In this study, we design and synthesize double helix hollow nanotube polyaniline (DHPANI) using C18-L glutamic acid as a template. Then, DHPANI is acted as the substrate, and Pt@DHPANI nanocomposites are well prepared by using potassium chloroplatinate as the Pt source and formaldehyde as the reducing agent through adsorption reduction. Characterization results indicate that Pt@DHPANI nanocomposites

ABSTRACT The diffusion of polymer confined on the surface has been an important topic of interest in polymer science. Extensive research has been done on the scaling relation between diffusion coefficient and chain length for polymer confined in flat two-dimension surface and three-dimension bulk. More work is still needed to be done on the polymer confined on a curved surface. In the present work

ABSTRACT Collagen networks are usually modeled as an inelastic material that accentuates the role of bond dynamics in their viscoelastic response. However, permanent cross-links can be used to fix these fibers to a large degree. Here, we model a network in which the fibers are assumed to maintain their viscoelasticity nature while the cross-linking bonds between them are fixed. Our models show that