A5012654225- Rheology and Fluid Dynamics Studies
- Polymer crystallization and properties
- Surfactants and Colloidal Systems
- Blood properties and coagulation
- Material Dynamics and Properties
- Electrostatics and Colloid Interactions
- Dendrimers and Hyperbranched Polymers
- Protein purification and stability
- Advanced Polymer Synthesis and Characterization
- Phase Equilibria and Thermodynamics
- Protein Structure and Dynamics
- Polymer Surface Interaction Studies
- Nanopore and Nanochannel Transport Studies
- Microfluidic and Capillary Electrophoresis Applications
- Block Copolymer Self-Assembly
- Enzyme Structure and Function
- Polysaccharides Composition and Applications
- Analytical Chemistry and Chromatography
- Fuel Cells and Related Materials
- Electrochemical Analysis and Applications
- Gold and Silver Nanoparticles Synthesis and Applications
- Force Microscopy Techniques and Applications
- Photosynthetic Processes and Mechanisms
- RNA and protein synthesis mechanisms
- Microplastics and Plastic Pollution
Universidad de Murcia
2014-2025
University of Oslo
2006-2010
Universidade da Madeira
2009
National University of Distance Education
2009
Institute for Energy Technology
2006
Technische Universität Berlin
2004
Delft University of Technology
2003
Analytical ultracentrifugation (AUC) is a first principles based method to determine absolute sedimentation coefficients and buoyant molar masses of macromolecules their complexes, reporting on size shape in free solution. The purpose this multi-laboratory study was establish the precision accuracy basic data dimensions AUC validate previously proposed calibration techniques. Three kits cell assemblies containing radial temperature tools bovine serum albumin (BSA) reference sample were...
The hydrodynamic interaction is an essential effect to consider in Brownian dynamics simulations of polymer and nanoparticle dilute solutions. Several mathematical approaches can be used build algorithms with interaction, the most common them being exact but time demanding Cholesky decomposition Chebyshev polynomial expansion. Recently, Geyer Winter [J. Chem. Phys. 130, 1149051 (2009)] have proposed a new approximation treat that seems quite efficient increasingly used. So far, systematic...
Size-exclusion chromatography (SEC) is presently a widely used and very informative technique for the characterization of macromolecules in solution. Beyond first implementations SEC-which required cumbersome column calibrations were mainly intended determination molecular weights-the modern SEC approach involving multiple detectors (md-SEC) based on solution properties such as intrinsic viscosity light scattering. Thus, md-SEC enables direct more efficient weights, well relationships...
The steady-state properties of flexible polymer chains in solutions undergoing elongational flow have been studied using Brownian dynamics simulation. coil–stretch transition is observed when the rate, ε̇ exceeds a certain critical value ε̇c. In this work, we describe detail simulation procedure and how to extract dimensions, solution viscosity, birefringence from trajectories. Preliminary simulations involving no hydrodynamic interaction (HI) are used check procedures by comparing their...
The formation of associative networks in semidilute aqueous solutions hydrophobically modified hydroxyethylcellulose (HM-HEC) is dependent on intermolecular hydrophobic interactions. Addition hydroxypropyl-β-cyclodextrin (HP-β-CD) monomers to the system provides decoupling these associations via inclusion complex with polymer tails. Results from viscosity, NMR self-diffusion, and dynamic light scattering (DLS) measurements show that interactions HM-HEC are effectively suppressed when level...
We propose a multiscale protocol for the simulation of conformation and dynamics dendrimer molecules in dilute solution. Conformational properties (radius gyration, mass distribution, scattering intensities) overall hydrodynamic (translational diffusion intrinsic viscosity) are predicted by means very simple coarse-grained bead-and-spring model, whose parameters not adjusted against experimental properties, but rather they obtained from previous, atomic-level simulations which also quite...
Abstract Summary: We present and assess the use of non‐equilibrium molecular dynamics (NEMD) simulation method for direct study linear viscoelastic behavior polymer melts. The melt is modeled by a collection repulsive, anharmonic multibead chains subjected to small amplitude oscillatory shear flow. results chain lengths below critical entanglement length obtain good agreement with theoretical melts low weight. range oscillation frequencies attainable in few decades. Thus we use, as...
A computer programs suite, SIMUFLEX, has been constructed for the calculation of solution properties flexible macromolecules modeled as bead-and-connector models arbitrary topology. The suite consists mainly two independent programs, BROWFLEX that generates macromolecular trajectory by using Brownian dynamics technique and ANAFLEX analyzes to get macromolecule. In this paper, we describe theoretical aspects about model algorithm used some numerous can be evaluated. order provide examples...
Effects of temperature on the association behavior in aqueous solutions a series thermosensitive poly(N-isopropylacrylamide)-block-poly(ethylene glycol)-block-poly(N-isopropylacrylamide) triblock copolymers (PNIPAAMm-b-PEGn-b-PNIPAAMm) with length PNIPAAM block fixed (m ≈ 67) and different lengths PEG (n = 23, 34, 77, 165) have been studied aid turbidity, dynamic light scattering (DLS), Monte Carlo simulations. The turbidity results show that sharp transition to high values is shifted higher...
The non-Newtonian behavior of dilute polymer solutions is investigated by computer simulation a bead-and-spring model, using the Brownian dynamics technique to evaluate shear rate dependence intrinsic viscosity. This consequence combined effects hydrodynamic interaction, excluded volume, and finite extensibility. simulations allow study influence each effect separately. When all are considered, results can be compared experimental data solution viscosities, which available just in region...
We study the effects of anaesthetic molecules at surgical concentration on a biological membrane model, in an attempt to elucidate mechanism by which interacts with membrane. Using molecular dynamics simulation benzyl alcohol embedded lipid membrane, we detected no relevant structural change hydrocarbon region that might explain action anaesthetic. Only slight increase disorder deepest zones was measured from our simulations presence alcohol. No variation thickness surface area per molecule,...
A bead-and-spring model has been used to simulate the behavior of thermoresponsive asymmetric diblock amphiphilic copolymers with aid Monte Carlo simulations. The alteration thermodynamic conditions was mimicked by using a Lennard-Jones potential, which related measured temperatures comparison experimental data for aqueous solutions two sets copolymers, namely methoxypoly(ethylene glycol)-block-poly(N-isopropylacrylamide), one different lengths hydrophilic block (MPEGn-b-PNIPAAM71) and...
When linear polymer chains in dilute solution are subject to extensional flow, each chain the sample experiences coil-stretch transition at a different time. Using Brownian dynamics simulation, we have studied distribution of times terms rate and length chains. If instead time one characterizes effect flow by accumulated strain, then its moments seem take general forms, independent molecular weight rate, containing some numerical, universal constants that been evaluated from dynamical...
Abstract The behavior of dilute solutions linear polyelectrolyte molecules both at equilibrium and under shear flow is modeled by using the Brownian dynamics simulation technique. mathematical polymer model consists a bead‐and‐spring chain with charged beads that interact through screened Debye–Hückel potential as well FENE spring forces. In addition hydrodynamic interaction included in simulations. We also illustrate how to parameterize real chain, an example often studied sodium...