Molecular simulation of adsorption from dilute solutions.

Molecular simulation of adsorption from dilute solutions.

Adsorption of biomolecules on surfaces is a perennial and general challenge relevant to many fields in biotechnology. A change of the Helmholtz free energy DeltaA takes place when a molecule becomes adsorbed out of a bulk solution. The purpose of our investigations is to explore routes for the calculation of DeltaA by molecular simulations. DeltaA can be obtained both by integration over the me...

Irreversible adsorption from dilute polymer solutions.

We study irreversible polymer adsorption from dilute solutions theoretically. Universal features of the resultant non-equilibrium layers are predicted. Two broad cases are considered, distinguished by the magnitude of the local monomer-surface sticking rate Q: chemisorption (very small Q) and physisorption (large Q). Early stages of layer formation entail single-chain adsorption. While single-c...

Deterministic Simulation of Multi-Beaded Models of Dilute Polymer Solutions

We study the convergence of a nonlinear approximation method introduced in the engineering literature for the numerical solution of a high-dimensional Fokker– Planck equation featuring in Navier–Stokes–Fokker–Planck systems that arise in kinetic models of dilute polymers. To do so, we build on the analysis carried out recently by Le Bris, Lelièvre and Maday (Const. Approx. 30: 621–651, 2009) in...

Simulation of Dilute Polymer and Polyelectrolyte Solutions: Concentration Effects

Adsorption of Methylene Blue from Aqueous Solutions by Silk Cocoon ‎

This study concerns the performance of cocoons spun by silk worms as a natural ‎adsorbent for removal of Methylene Blue (MB) from aqueous solutions. To study the adsorption ‎process, the effect of various parameters such as contact time, adsorbent dosage, dye initial ‎concentration, and pH of the solution were investigated. According to the experiments, the kinetic ‎data were best described by ...