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Molecular dynamics simulations are used to study the behavior of closely-fitting spherical and ellipsoidal particles moving through a fluid-filled cylinder at nanometer scales. The particle, the cylinder wall and the fluid solvent are all…
The efficient and economical exploitation of polymers with high thermal conductivity is essential to solve the issue of heat dissipation in organic devices. Currently, the experimental preparation of functional thermal conductivity polymers…
Microstructurally arrested matter, from molecular glasses to soft glassy materials, can retain a memory of their thermal or mechanical (shear) histories. Their history-dependent and nonlinear microstructural recoveries have been studied…
Conformational phases of a semiflexible off-lattice homopolymer model near an attractive substrate are investigated by means of multicanonical computer simulations. In our polymer-substrate model, nonbonded pairs of monomers as well as…
While evaporating solvent is a widely used technique to assemble nano-sized objects into desired superstructures, there has been limited work on how the assembled structures are affected by the physical aspects of the process. We present…
The adsorption of a single multi-block $AB$-copolymer on a solid planar substrate is investigated by means of computer simulations and scaling analysis. It is shown that the problem can be mapped onto an effective homopolymer adsorption…
The irreversible adsorption of polymers to a two-dimensional solid surface is studied. An operator formalism is introduced for chemisorption from a polydisperse solution of polymers which transforms the analysis of the adsorption process to…
Chain-like macromolecules (polymers) show characteristic adsorption properties due to their flexibility and internal degrees of freedom, when attracted to surfaces and interfaces. In this review we discuss concepts and features that are…
Microgel particles composed of Interpenetrated Polymer Networks (IPN) of poly(N-isopropylacrylamide) (PNIPAM) and poly(acrylic acid) (PAAc) dispersed in water have been investigated through dynamic light scattering. The study of the…
Soft matter materials and polymers are widely used in the controlled delivery of drugs. Simulation and modeling provide insight at the atomic scale enabling a level of control unavailable to experiments. We present a workflow protocol for…
Molecular dynamics simulation methods are used to study the folding of polymer chains into packed cubic states. The polymer model, based on a chain of linked sites moving in the continuum, includes both excluded volume and torsional…
Multivalency is a common biological mechanism of formation of strong reversible and selective bonds by grouping weak bonds. Polymers often act as a scaffold to which multiple binding groups are attached. Here I present an analytical theory…
We investigate the mechanisms underlying selective molecular recognition of single heteropolymers at chemically structured planar surfaces. To this end, we study systems with two-letter (HP) lattice heteropolymers by exact enumeration…
The study of competitive and cooperative adsorption of functionalized molecules such as polymers, rheology modifiers and surfactant molecules on colloidal particles immersed in a solvent is undertaken using coarse grained, dissipative…
Selective targeting of membranes with a specific receptor profile is an ongoing challenge in targeted drug delivery. We investigate the adsorption of copolymers on a multicomponent receptor-covered surface using grand-canonical Monte Carlo…
Building structures with hierarchical order through the self-assembly of smaller blocks is not only a prerogative of nature, but also a strategy to design artificial materials with tailored functions. We explore in simulation the…
We present a new simulation technique to study systems of polymers functionalized by reactive sites that bind/unbind forming reversible linkages. Functionalized polymers feature self-assembly and responsive properties that are unmatched by…
Ultra-precision machining of metals, the breaking of nanowires under tensile stress and fracture of nanoscale materials are examples of technologically important processes which are both extremely difficult and costly to investigate…
Forced detachment of a single polymer chain, strongly-adsorbed on a solid substrate, is investigated by two complementary methods: a coarse-grained analytical dynamical model, based on the Onsager stochastic equation, and Molecular Dynamics…
Polymer fibers are currently exploited in tremendously important technologies. Their innovative properties are mainly determined by the behavior of the polymer macromolecules under the elongation induced by external mechanical or…