Prediction of Viscoelastic Properties of Enzymatically Crosslinkable Tyramine–Modified Hyaluronic Acid Solutions Using a Dynamic Monte Carlo Kinetic Approach

The present study deals with the mathematical modeling of crosslinking kinetics of polymer–phenol conjugates mediated by the Horseradish Peroxidase (HRP)-hydrogen peroxide (H2O2) initiation system. More specifically, a dynamic Monte Carlo (MC) kinetic model is developed to quantify the effects of crosslinking conditions (i.e., polymer concentration, degree of phenol substitution and HRP and H2O2 concentrations) on the gelation onset time; evolution of molecular weight distribution and number and weight average molecular weights of the crosslinkable polymer chains and gel fraction. It is shown that the MC kinetic model can faithfully describe the crosslinking kinetics of a finite sample of crosslinkable polymer chains with time, providing detailed molecular information for the crosslinkable system before and after the gelation point. The MC model is validated using experimental measurements on the crosslinking of a tyramine modified Hyaluronic Acid (HA-Tyr) polymer solution reported in the literature. Based on the rubber elasticity theory and the MC results, the dynamic evolution of hydrogel viscoelastic and molecular properties (i.e., number average molecular weight between crosslinks, Mc, and hydrogel mesh size, ξ) are calculated.

THE McSAFE PROJECT - HIGH-PERFORMANCE MONTE CARLO BASED METHODS FOR SAFETY DEMONSTRATION: FROM PROOF OF CONCEPT TO INDUSTRY APPLICATIONS

The increasing use of Monte Carlo methods for core analysis is fostered by the huge and cheap computer power available nowadays e.g. in large HPC. Apart from the classical criticality calculations, the application of Monte Carlo methods for depletion analysis and cross section generation for diffusion and transport core simulators is also expanding. In addition, the development of multi-physics codes by coupling Monte Carlo solvers with thermal hydraulic codes (CFD, subchannel and system thermal hydraulics) to perform full core static core analysis at fuel assembly or pin level has progressed in the last decades. Finally, the extensions of the Monte Carlo codes to describe the behavior of prompt and delay neutrons, control rod movements, etc. has been started some years ago. Recent coupling of dynamic versions of Monte Carlo codes with subchannel codes make possible the analysis of transient e.g. rod ejection accidents and it paves the way for the simulation of any kind of design basis accidents as an alternative option to the use of diffusion and transport based deterministic solvers. The H2020 McSAFE Project is focused on the improvement of methods for depletion considering thermal hydraulic feedbacks, extension of the coupled neutronic/thermal hydraulic codes by the incorporation of a fuel performance solver, the development of dynamic Monte Carlo codes and the development of methods to handle large depletion problems and to reduce the statistical uncertainty. The validation of the multi-physics tools developed within McSAFE will be performed using plant data and unique tests e.g. the SPERT III E REA test. This paper will describe the main developments, solution approaches, and selected results.

The Concept of Cooperative Dynamics in Simulations of Soft Matter

In this review we compiled recent advances concerning the cooperative motion in crowded soft matter systems. We tried to answer the question how to perform dynamic Monte Carlo simulations of dense macromolecular systems effectively. This problem is not simple due to the fact that the movement in such systems is strictly correlated which leads to cooperative phenomena. The influence of crowding was found interesting especially for two-dimensional cases, e.g., in membranes where the presence of macromolecules, proteins and cytoskeleton often changed the mean-square displacement as a function of the lag time and anomalous diffusion appeared. Simple models are frequently used to shed a light on molecular transport in biological systems. The emphasis was given to the Dynamic Lattice Liquid model. The latter model became a basis for a parallel algorithm that takes into account coincidences of elementary molecular motion attempts resulting in local cooperative structural transformations. The emphasis is put on influence of the model of molecular transport on the diffusion. The comparison to alternative approaches like single agent model was carried out.