Computer simulations of a heterogeneous membrane with enhanced sampling techniques

Techniques to Understand Computer Simulations

The aim of this paper is to assist researchers in understanding the dynamics of simulation models that have been implemented and can be run in a computer, i.e. computer models. To do that, we start by explaining (a) that computer models are just input-output functions, (b) that every computer model can be re-implemented in many different formalisms (in particular in most programming languages),...

Umbrella sampling in non-equilibrium computer simulations

We describe the application of the umbrella sampling technique well known from equilibrium Monte Carlo to dynamical, non-equilibrium simulations. This method is used specifically to calculate the nucleation barrier of Brownian Yukawa particles in a homogeneous shear flow.  2005 Elsevier B.V. All rights reserved. PACS: 82.70.Dd; 61.20.Ja; 81.10.Aj; 83.60.Rs

Computer simulations of phospholipid-membrane thermodynamic fluctuations

This paper reports all-atom computer simulations of five phospholipid membranes, DMPC, DPPC, DMPG, DMPS, and DMPSH, with a focus on the thermal equilibrium fluctuations of volume, energy, area, thickness, and order parameter. For the slow fluctuations at constant temperature and pressure (defined by averaging over 0.5 nanosecond) volume and energy exhibit strong correlation. These quantities on...

Heterogeneous Functionalization of Polyethersulfone: A New Approach for pH-Responsive Microfiltration Membranes with Enhanced Antifouling Properties

In this work, 2,2’-azo-bis-butyronitrile (AIBN) was exploited as an initiator for the successful bulk heterogeneous functionalization of polyethersulfone (PES) using polymethacrylic acid (PMAA), for the first time. To this end, pH-responsive and exceptionally low fouling membranes of extremely low grafting degrees with low adhesion and high rejection of protein were fabricated. An added advanta...

Polymers processing enhanced by advanced computer simulations