Related papers: Transferable MARTINI Model of Poly(ethylene Oxide)
Gel spinning is the industrial method of choice for combining hydrophilic ultra-high molecular weight (UHMW) polymer resins with a hydrophobic support polymer to produce composite filaments for cytapheresis. Cytapheresis is a medical…
TiO2 nanoparticles (NPs) are attracting materials for biomedical applications, provided that they are coated with polymers to improve solubility, dispersion and biocompatibility. Conformation, coverage density and solvent effects largely…
Polymer properties are inherently multi-scale in nature, where delicate local interaction details play a key role in describing their global conformational behavior. In this context, deriving coarse-grained (CG) multi-scale models for…
Multifunctional capability, flexible design, rugged lightweight construction, and self-powered operation are desired attributes for electronics that directly interface with the human body or with advanced robotic systems. For these and…
Anion exchange membranes are used in alkaline fuel cells and offer a promising alternative to the more expensive proton exchange membrane fuel cells. However, hydroxide ion conductivity in anion exchange membranes is low, and the quest for…
Contamination of water by heavy metal ions represents a significant environmental concern. Among various remediation methods, chelation has proven to be an effective technique in water treatment processes. This study investigates the…
The Martini 3 force field is a full re-parametrization of the Martini coarse-grained model for biomolecular simulations. Due to the improved interaction balance it allows for more accurate description of condensed phase systems. In the…
A two state (2-MO) model for the low-lying long axis-polarised excitations of poly(p-phenylene) oligomers and polymers is developed. First we derive such a model from the underlying Pariser-Parr-Pople (P-P-P) model of pi-conjugated systems.…
Electrically conducting polymers with mechanical adaptability are essential for flexible electronics, yet most suffer structural degradation under rapid deformation. In this study, multiscale coarse-grained (MSCG) simulations are used to…
Polyimides, due to their superior mechanical behavior at high temperatures, are used in a variety of applications that include aerospace, automobile and electronic packaging industries, as matrices for composites, as adhesives etc. In this…
This paper presents an extended coarse-grained investigation of the elastic properties of polystyrene. In particular, we employ the well-known MARTINI force field and its modifications to perform extended molecular dynamics simulations at…
We revisit the fundamental problem of liquid-liquid dewetting and perform a detailed comparison of theoretical predictions based on thin-film models with experimental measurements obtained by atomic force microscopy (AFM). Specifically, we…
In this work, the polymerization of limonene oxide (LO) has been optimized at room temperature with two different aluminium-based catalysts [AlMeX{2,6-(CHPh$_2$)$_2$-4-tBu-C$_6$H$_2$O}] (X = Me (1), Cl (2)). A fully bio-based ether,…
The widespread use of disposable facemasks during the COVID-19 pandemic has led to environmental widespread concern due to microplastic pollution. Biodegradable disposable facemasks are a first step to reducing the environmental impact of…
This paper presents a new homogenized model of two-component electrolyte transport through a weakly piezoelectric porous medium. The model relevant to the microscopic scale describes quasi-stationary states of the medium while reflecting…
In this communication we demonstrate the existence of a first-order prewetting transition of a supracritical model polymer solution adjacent to an attractive surface. The model fluid we use mimics (qualitatively) an aqueous polyethylene…
A change of solute dispersion regime with the flow velocity has been studied both at the macroscopic and pore scales in a transparent array of capillary channels using an optical technique allowing for simultaneous local and global…
Switchable and active metasurfaces allow for the realization of beam steering, zoomable metalenses, or dynamic holography. To achieve this goal, one has to combine high-performance metasurfaces with switchable materials that exhibit high…
We investigated the charge carrier mobility in pristine poly(3-hexyl thiophene-2,5-diyl) (P3HT):[6,6]-phenyl-C61 butyric acid methyl ester (PCBM) blend devices by applying the time resolved photoconductivity experiment in dependence on the…
We generalize to three dimensions (3D) a recently developed improved multi-component pseudopotential lattice Boltzmann method and analyze its applicability to simulate flows through realistic porous media. The model is validated and…