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

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 in

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 were

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 in

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 or toluene

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 by

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 prepared

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

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. In this article

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 of fullerenes

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 approaches

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 topic in

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 while

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, we discuss

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, and FESEM

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, prediction

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 of

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 to the

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 the choice

(2020). Synthesis and self-assembly of benzothiadiazole-cored α-cyanostilbene hexacatenar mesogens. Soft Materials. Ahead of Print.

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 nanotube

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 indicate

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 performed

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 of atactic

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 electron

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

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 and three-dimensional

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 the range

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

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 in

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

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, the molecular

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 the interplay

ABSTRACT Exploitation of biomolecular and biomimetic components on solid surfaces gain increasing importance for the design of stable functional platforms. The present study performed by quartz crystal microbalance with dissipation monitoring (QCM-D) reports on the formation of planar hybrid lipid/polymer membranes anchored to a crystalline surface (S-) layer protein lattice. In this approach, hybrid

ABSTRACT Considerable experimental and theoretical research has been dedicated to understanding the connection between the biochemical activity of cells and their mechanical environment. This is exemplified by the common structures of developing epithelial cells between various species and the decay of cell population growth rate over time. We study these two phenomena in a system of simulated cells

A series of external crosslinked polyacrylic latexes with the same particle sizes were synthesized at a solid content of 50 wt% via semi-continuous emulsion polymerization with diacetone acrylamide (DAAM) and adipic acid dihydrazide (ADH) as the external-crosslinking agents, named as poly(BA-co-MAA-co-DAAM)-ADH, PBMD-A. The effects of crosslinking agent content on the emulsion polymerization, molecular

This study undertook the testing of Cu2+ and Ni2+ adsorption using synthesized oxalic acid-crosslinked chitosan (CTS)-modified montmorillonite (MMT), as well as a kinetic analysis and equilibrium analysis. We believe that our study makes a significant contribution to the literature because we showed that the interlayer distance of untreated MMT was increased from 1.23 to 2.05–2.21 nm, and thus verified

Ionic liquids (ILs) are atypical organic salts with many attractive features such as low melting point, low vapor pressure, high thermal stability, and non-flammability. These desirable traits have enabled them to be used in applications like catalysis, green organic reactions, electrochemical devices, extraction & separation, pharmaceutics, etc. Furthermore, the properties of the ionic liquids can

It is very important to improve the electrical conductivity of polymer nanocomposites (PNCs) which can widen their application. In this work, a coarse-grained molecular dynamics simulation is adopted to investigate the effect of the nanoparticle (NP) functionalization on the formation of the conductive network under the quiescent state or under the shear field, which is denoted by the conductive probability

Elastomeric compounds are reinforced with fillers such as carbon-black and silica to improve mechanical, dynamical, and tribological properties. The stability and physical properties of these materials are dominated by the intermolecular interactions occurring at the polymer/particles interface that determine the magnitude of the polymer/particles adhesion. Using molecular dynamics simulations, in

Poly (N-isopropylacrylamide) (PNIPAM) is an intelligent hydrogel which exhibits volume transition in response to temperature change. This work reports the PNIPAM/AM-QDs hybrid hydrogels, in which N-isopropylacrylamide, acrylamide as monomers and CdTe/CdS quantum dots (QDs) as filler, are prepared by glow discharge electrolysis plasma (GDEP). The hydrogels are investigated by transmission electron microscopy

Coarse-grained molecular dynamics simulations were used to investigate the aggregation of asphaltene and resin molecules in oils and their deposition to oil–water interfaces. Resin, “interfacially-active” asphaltenes, and “bulk-like” asphaltenes are considered as solutes in organic phases consisting of aromatics or saturates. Resins and asphaltenes formed aggregates with a spacing of 0.46 nm between

An incompressible, isotropic and homogeneous damaged Ogden material cylindrical tube is considered. The tube is kept under constant inflation pressure, and the respective small amplitude radial oscillations are studied. Ogden material model is based on experimental data and whose special cases are Mooney-Rivlin and the neo-Hookean. Stability and bifurcation analysis are the main topics of this work

Constructing continuous carbon network in insulative polymer matrix is of great significance for carbon nanocomposites to be used in a huge range of applications. In this study, multifunctional reduced graphene oxide (RGO)/carbon nanotubes (CNTs)/epoxy resin (EP) nanocomposites based on carbon nanohybrid preform is prepared via vacuum-assisted infiltration route. The roles of CNTs and 2-ethyl-4-methylimidazole

A new gelator based of oleylamide has been introduced, which was gelled nonpolar hydrocarbon and CCl4 solvents through self-assembly. Also, the gelator formed a two-component hydrogel in combination with SDS, an anionic surfactant. UV-Vis studies revealed that the H-type and J-type aggregation of organogels in hexane and hydrogel in water, respectively. The xerogel, obtained by evaporating the solvent

Precipitates or xerogels of 1,3-bis[(3,4-dioctyloxy phenyl) hydrazide] phenylene (BP8-C) from ethanol or toluene were demonstrated to show three different aggregate structures depending on different cooling procedure, i.e. cubic phase and two kinds of hexagonal columnar phase (denoted as Colh1 and Colh2). DSC measurement indicated that cubic-Colh1 and Colh1-Colh2 transition showed endothermic behavior

This work reports the morphology, crystal size, and shape variations of nanoparticles, including manganese dioxide- MnO2 during in situ synthesis in biopolymer. In this context, stable nanocomposite based on sodium alginate (Alg) – MnO2 were produced in different solutions by changing the reaction conditions. Then the host polymer, Alg was removed via calcination to obtain neat nanoflakes. The chemical