First-passage Monte Carlo algorithm: diffusion without all the hops

We present a novel Monte Carlo algorithm for N diffusing finite particles that react on collisions. Using the theory of first-passage processes and time dependent Green's functions, we break the difficult N-body problem into independent single- and two-body propagations circumventing numerous diffusion hops used in standard Monte Carlo simulations. The new algorithm is exact, extremely efficient, and applicable to many important physical situations in arbitrary integer dimensions.     

Propensity for the air/water interface and ion pairing in magnesium acetate vs magnesium nitrate solutions: molecular dynamics simulations and surface tension measurements

Molecular dynamics simulations in slab geometry and surface tension measurements were performed for aqueous solutions of magnesium acetate and magnesium nitrate at various concentrations. The simulations reveal a strong affinity of acetate anions for the surface, while nitrate exhibits only a very weak surface propensity, and magnesium is per se strongly repelled from the air/water interface. CH3COO- also exhibits a much stronger tendency than NO3- for ion pairing with Mg2+ in the bulk and particularly in the interfacial layer. The different interfacial behavior of the two anions is reflected by the opposite concentration dependence (beyond 0.5 M) of surface tension of the corresponding magnesium salts. Measurements, supported by simulations, show that the surface tension of Mg(NO3)2(aq) increases with concentration as for other inorganic salts. However, in the case of Mg(OAc)2(aq) the surface tension isotherm exhibits a turnover around 0.5 M, after which it starts to decrease, indicating a positive net solute excess in the interfacial layer at higher concentrations.     

Self‐Healing Polyester Urethane Supramolecular Elastomers Reinforced with Cellulose Nanocrystals for Biomedical Applications

Stretchable self‐healing urethane‐based biomaterials have always been crucial for biomedical applications; however, the strength is the main constraint of utilization of these healable materials. Here, a series of novel, healable, elastomeric, supramolecular polyester urethane nanocomposites of poly(1,8‐octanediol citrate) and hexamethylene diisocyanate reinforced with cellulose nanocrystals (CNCs) are introduced. Nanocomposites with various amounts of CNCs from 10 to 50 wt% are prepared using solvent casting technique followed by the evaluation of their microstructural features, mechanical properties, healability, and biocompatibility. The synthesized nanocomposites indicate significantly higher tensile modulus (approximately 36–500‐fold) in comparison to the supramolecular polymer alone. Upon exposure to heat, the materials can reheal, but nevertheless when the amount of CNC is greater than 10 wt%, the self‐healing ability of nanocomposites is deteriorated. These materials are capable of rebonding ruptured parts and fully restoring their mechanical properties. In vitro cytotoxicity test of the nanocomposites using human dermal fibroblasts confirms their good cytocompatibility. The optimized structure, self‐healing attributes, and noncytotoxicity make these nanocomposites highly promising for tissue engineering and other biomedical applications.     

Design of a highly efficient and water-tolerant sulfonic acid nanoreactor based on tunable ordered porous silica for the von Pechmann reaction

Among a number of different sulfonic acid nanoreactors prepared, 5 having both acidic sites and phenyl groups located inside the mesochannels of SBA-15 was shown to be the most active and reusable catalyst in the von Pechmann reaction. The mesochannels, and covalently anchored organic groups, provide a synergistic means of an efficient approach of the reactants to acidic sites, enough space for the subsequent cyclization, and suitable hydrophobicity to drive out the water byproduct.     

Fabrication of poly(ϵ-caprolactone)/paclitaxel (core)/chitosan/zein/multi-walled carbon nanotubes/doxorubicin (shell) nanofibers against MCF-7 breast cancer

In the present study, paclitaxel (PTX), multi-walled carbon nanotubes (MWCNTs), and doxorubicin (DOX) have been simultaneously doped into the poly(ϵ-caprolactone) (PCL)/chitosan/zein core-shell nanofibers to increase its cytotoxicity for MCF-7 breast cancers killing. The physico-chemical properties of synthesized nanofibers were determined by scanning electron microscope, Fourier-transform infrared spectroscopy, tensile strength, and degradation rate determinations. The in vitro release studies demonstrated the sustained release of drugs from core-shell nanofibrous scaffold. The cytotoxicity and compatibility of core-shell nanofibers were investigated by their treating with MCF-7 breast cancer cells and L929 normal cells, respectively. PCL/PTX/chitosan/zein/MWCNTs/DOX core-shell nanofibers containing 1 wt% MWCNTs, 100 μg ml⁻¹ DOX and 100 μg ml⁻¹ PTX had a high biocompatibility with a 84% MCF-7 cancer cells killing. The in vivo studies revealed the synergic effects of MWCNTs and anticancer drugs on the tumor inhibition. This method could be considered as a new way for developing of MWCNTs loaded-nanofibers for cancer treatment in future.     

Targeted Delivery of Anticancer Drug Loaded Charged PLGA Polymeric Nanoparticles Using Electrostatic Field

Pure positive electrostatic charges (PPECs) show suppressive effect on the proliferation and metabolism of invasive cancer cells without affecting normal tissues. PPECs are used for the delivery of drug-loaded polymeric nanoparticles (DLNs) capped with negatively charged poly(lactide-co-glycolide) (PLGA) and Poly(vinyl-alcohol) PVA into the tumor site of mouse models. The charged patch is installed on top of the skin in the mouse models' tumor region, and the controlled selective release of the drug is assayed by biochemical, radiological, and histological experiments on both tumorized models and normal rats' livers. It is found that DLNs synthesized by PLGA show great attraction to PPECs due to their stable negative charges, which would not degrade immediately in blood. The burst and drug release after less than 48h of this synthesized DLNs are 10% and 50%, respectively. These compounds can deliver the loaded-drug into the tumor site with the assistance of PPECs, and the targeted-retarded release will take place. Hence, local therapy can be achieved with much lower drug concentration (conventional chemotherapy [2 mg kg⁻¹] versus DLNs-based chemotherapy [0.75 mg kg⁻¹]) with negligible side effects in non-targeted organs. PPECs have many potential clinical applications for advanced-targeted chemotherapy with the lowest discernible side effects.