Molecular and Energetic Descriptions of the Plasma Protein Adsorption onto the PVC Surface: Implications for Biocompatibility in Medical Devices.

Protein adsorption on material surfaces plays a key role in the biocompatibility of medical devices. Therefore, understanding the complex interplay of physicochemical factors driving this kind of biofouling is paramount for advancing biomaterial design. In this study, we investigated the interaction of the most prominent plasma proteins with polyvinyl chloride (PVC) as one of the ubiquitous materials in medical devices.

Toward a Better Understanding of the Poly(glycerol sebacate)-Water Interface.

Molecular simulations were conducted to provide a better description of the poly(glycerol sebacate) (PGS)-water interface. The density and the glass-transition temperature as well as their dependencies on the degree of esterification were examined in close connection with the available experimental data. The work of adhesion and water contact angle were calculated as a function of the degree of esterification.

Probing Enzymatic PET Degradation: Molecular Dynamics Analysis of Cutinase Adsorption and Stability.

Understanding the mechanisms influencing poly(ethylene terephthalate) (PET) biodegradation is crucial for developing innovative strategies to accelerate the breakdown of this persistent plastic. In this study, we employed all-atom molecular dynamics simulation to investigate the adsorption process of the LCC-ICCG cutinase enzyme onto the PET surface. Our results revealed that hydrophobic, π-π, and H bond interactions, specifically involving aliphatic, aromatic, and polar uncharged amino acids, were the primary driving forces for the adsorption of the cutinase enzyme onto PET.

Autohesion Mechanisms at Interfaces Between Random Copolymer Melts: Mesoscopic Simulations with Realistic Coarse-Grained Models.

The increase in welding time during the interdiffusion of a pair of non reacting random copolymer melts favors the strength rate of healing at the interface. Furthermore, the diffusion kinetic during the interpenetration of copolymer chains across the interface is strongly dependent on molecular weight. In this paper we perform mesoscopic simulations with realistic coarse grain models to study the autohesion mechanism across the interface between slightly entangled styrene-butadiene random copolymer melts.

Importance of the Electrostatic Correlations in Surface Tension of Hydrated Reline Deep Eutectic Solvent from Combined Experiments and Molecular Dynamics Simulations.

In this study, the surface tension and the structure of hydrated reline are investigated by using diverse methods. Initially, the surface tension displays a nonlinear pattern as water content increases, decreasing until reaching 45 wt %, then gradually matching that of pure water. This fluctuation is associated with strong electrostatic correlations present in pure reline, which decrease as more water is added.