Diffusion of curcumin in PLGA-based carriers for drug delivery: a molecular dynamics study.

Context: The rapid growth and diversification of drug delivery systems have been significantly supported by advancements in micro- and nano-technologies, alongside the adoption of biodegradable polymeric materials like poly(lactic-co-glycolic acid) (PLGA) as microcarriers. These developments aim to reduce toxicity and enhance target specificity in drug delivery. The use of in silico methods, particularly molecular dynamics (MD) simulations, has emerged as a pivotal tool for predicting the dynamics of species within these systems.

Method for predicting the wettability of micro-structured surfaces by continuum phase-field modelling.

Numerical prediction of material properties is attracting the attention of the scientific community and industry because of its usefulness in the design process. In the fields of fluid dynamics and microfluidics, several simulation methods have been proposed and adopted to evaluate the properties of surfaces and material interfaces, thanks to the increasing computational power available. However, despite the efforts made, a general and standardized methodology for implementing such methods is still lacking, thus requiring a trial-and-error approach for each new problem, making them difficult to implement and creating a bottleneck at the initial stage of surface design.

A new methodology for measuring solid/liquid interfacial energy.

Hypothesis: The interfacial energy γ between a solid and a liquid designates the affinity between these two phases, and in turn, the macroscopic wettability of the surface by the fluid. This property is needed for precise control of fluid-transport phenomena that affect the operation/quality of commercial devices/products. Although several indirect or theoretical approaches can quantify the solid/liquid interfacial energy, no direct experimental procedure exists to measure this property for realistic (i.

Ultrafast nano generation of acoustic waves in water via a single carbon nanotube.

Generation of ultra high frequency acoustic waves in water is key to nano resolution sensing, acoustic imaging and theranostics. In this context water immersed carbon nanotubes (CNTs) may act as an ideal optoacoustic source, due to their nanometric radial dimensions, peculiar thermal properties and broad band optical absorption. The generation mechanism of acoustic waves in water, upon excitation of both a single-wall (SW) and a multi-wall (MW) CNT with laser pulses of temporal width ranging from 5 ns down to ps, is theoretically investigated via a multiscale approach.

Anisotropic Electrostatic Interactions in Coarse-Grained Water Models to Enhance the Accuracy and Speed-Up Factor of Mesoscopic Simulations.

Water models with realistic physical-chemical properties are essential to study a variety of biomedical processes or engineering technologies involving molecules or nanomaterials. Atomistic models of water are constrained by the feasible computational capacity, but calibrated coarse-grained (CG) ones can go beyond these limits. Here, we compare three popular atomistic water models with their corresponding CG model built using finite-size particles such as ellipsoids.

Effects of Graphene Oxidation on Interaction Energy and Interfacial Thermal Conductivity of Polymer Nanocomposite: A Molecular Dynamics Approach.

Interfacial characteristics of polymer nanocomposites represent a crucial aspect to understand their global properties and to evaluate the interaction between nanofillers and matrix. In this work we used a molecular dynamics (MD) approach to characterize the interfacial region at the atomistic scale of graphene-based polymer nanocomposites. Three different polymer matrixes were considered, polylactic acid (PLA), polypropylene (PP) and epoxy resin (EPO), which were reinforced with three types of graphene fillers: pristine graphene (G), graphene oxide (GO) and reduced graphene oxide (rGO).