Dissipative particle dynamics simulations in the grand canonical ensemble: applications to polymer brushes.
نویسندگان
چکیده
We have used the dissipative particle dynamics (DPD) method in the grand canonical ensemble to study the compression of grafted polymer brushes in good solvent conditions. The force-distance profiles calculated from DPD simulations in the grand canonical ensemble are in very good agreement with the self-consistent field (SCF) theoretical models and with experimental results for two polystyrene brush layers grafted onto mica surfaces in toluene.
منابع مشابه
Surface wave excitations and backflow effect over dense polymer brushes
Polymer brushes are being increasingly used to tailor surface physicochemistry for diverse applications such as wetting, adhesion of biological objects, implantable devices and much more. Here we perform Dissipative Particle Dynamics simulations to study the behaviour of dense polymer brushes under flow in a slit-pore channel. We discover that the system displays flow inversion at the brush int...
متن کاملA Molecular Dynamics Technique to Extract Forces in Soft Matter Systems Under Compression With Constant Solvent Chemical Potential.
Molecular dynamics simulations of opposing polymer brushes at varying surface separation distances were performed to develop a method for conducting a static compression of soft matter. As all separation distances were represented by independent simulations, the proper solvent density for every level of compression needed to be determined to acquire realistic data. This was accomplished by main...
متن کاملNanotribology of biopolymer brushes in aqueous solution using dissipative particle dynamics simulations: an application to PEG covered liposomes in a theta solvent.
We undertake the investigation of sheared polymer chains grafted onto flat surfaces to model liposomes covered with polyethylene glycol brushes as a case study for the mechanisms of efficient drug delivery in biologically relevant situations, for example, as carriers for topical treatments of illnesses in the human vasculature. For these applications, specific rheological properties are require...
متن کاملDissipative Particle Dynamics simulation hydrated Nafion EW 1200 as fuel cell membrane in nanoscopic scale
The microphase separation of hydrated perfluorinated sulfonic acid membrane Nafion was investigated using Dissipative Particle Dynamics (DPD). The nafion as a polymer was modelled by connecting coarse grained beads which corresponds to the hydrophobic backbone of polytetrafluoroethylene and perfluorinated side chains terminated by hydrophilic end particles of sulfonic acid groups [1, 2]. Each f...
متن کاملMolecular dynamics simulations in the grand canonical ensemble: Formulation of a bias potential for umbrella sampling
An extended Hamiltonian technique for performing grand canonical ensemble molecular dynamics simulations has been reformulated to include umbrella sampling, thus improving the efficiency of particle creation and annihilation processes. This was accomplished through incorporation of a bias potential in the Hamiltonian that modifies the free energy contour between integer particle number states. ...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
- Chemphyschem : a European journal of chemical physics and physical chemistry
دوره 5 4 شماره
صفحات -
تاریخ انتشار 2004