PolySMart: a general coarse-grained molecular dynamics polymerization scheme.

The development of simulation methods to study the structure and dynamics of a macroscopically sized piece of polymer material is important as such methods can elucidate structure-property relationships. Several methods have been reported to construct initial structures for homo- and co-polymers; however, most of them are only useful for short linear polymers since one needs to pack and equilibrate the far-from-equilibrium initial structures, which is a tedious task for long or hyperbranched polymers and unfeasible for polymer networks. In this method article, we present PolySMart, , an open-source python package, which can effectively produce fully equilibrated homo- and hetero-polymer melts and solutions with no limitation on the polymer topology and size, at a coarse-grained resolution and through a bottom-up approach.

Hydrophilic dangling chain interfacial segregation in polyurethane networks at aqueous interfaces and its underlying mechanisms: molecular dynamics simulations.

Polymer networks with hydrophilic dangling chains are ideal candidates for many submerged applications, e.g., protein non-adhesive coatings with non-fouling behavior.

Microphase Arrangement of Smart Superhydrophilic Segmented Polyurethanes at Their Interface with Water.

Smart coatings have aroused a growing interest because of the performance of predefined surface functions upon reacting to external stimuli. Among them, responsive polymer coatings to water, which often benefit from the presence of a mobile hydrophilic material, are of great interest. Polyurethanes (PUs) are versatile materials with respect to the structure-property relationship.

MARTINI-based simulation method for step-growth polymerization and its analysis by size exclusion characterization: a case study of cross-linked polyurethane.

Simulation studies of step-growth polymerization, e.g., polymerization of polyurethane systems, hold great promise due to having complete control over the reaction conditions and being able to perform an in-depth analysis of network structures.

Nondestructive, fast, and cost-effective image processing method for roughness measurement of randomly rough metallic surfaces.

In recent years, various surface roughness measurement methods have been proposed as alternatives to the commonly used stylus profilometry, which is a low-speed, destructive, expensive but precise method. In this study, a novel method, called "image profilometry," has been introduced for nondestructive, fast, and low-cost surface roughness measurement of randomly rough metallic samples based on image processing and machine vision. The impacts of influential parameters such as image resolution and filtering approach for elimination of the long wavelength surface undulations on the accuracy of the image profilometry results have been comprehensively investigated.

How accurately do different computer-based texture characterization methods predict material surface coarseness? A guideline for effective online inspection.

The growing industrialization has emphasized the need for high-performance computer-based inspection methods. Here, we investigated the performance of four major computer-based texture characterization methods in the prediction of visually perceived and actual surface coarseness of real materials. Gray level co-occurrence matrix (GLCM), distance-dependent edge frequency (DDEF), fractal dimension (FD), and histogram skewness (SK) were used as the methods.

Development of novel biocompatible hybrid nanocomposites based on polyurethane-silica prepared by sol gel process.

Due to high biocompatibility, polyurethane has found many applications, particularly in development of biomedical devices. A new nanocomposite based on thermoset polyurethane and silica nanoparticles was synthesized using sol-gel method. Sol-gel process was fulfilled in two acidic and basic conditions by using tetraethylorthosilicate (TEOS) and trimethoxyisocyanatesilane as precursors.

Synthesis and characterization of polyhedral oligomeric titanized silsesquioxane: A new biocompatible cage like molecule for biomedical application.

Organic-inorganic hybrid materials have shown improved properties to be used as biocompatible coating in biomedical applications. Polyhedral oligomeric silsesquioxane (POSS) containing coatings are among hybrid materials showing promising properties for these applications. In this work an open cage POSS has been reacted with a titanium alkoxide to end cap the POSS molecule with titanium atom to obtain a so called polyhedral oligomeric metalized silsesquioxane (POMS).