Related papers: Structure and mobility of cyclohexane as a solvent…
We study helix-coil transitions in an all-atom model of polyalanine. Molecules of up to length 30 residues are investigated by multicanonical simulations. Results from two implicit solvent models are compared with each other and with that…
Using Langevin dynamics simulations, we investigate the dynamics of a flexible polymer translocation into a confined area under a driving force through a nanopore. We choose an ellipsoidal shape for the confinement and consider the…
We have studied the competition between helix formation and aggregation for a simple polymer model. We present simulation results for a system of two such polymers, examining the potential of mean force, the balance between inter and…
In this work we use molecular simulations to examine methods of controlling mechanical properties of polymeric glass materials such as elastic moduli, mechanical heterogeneity as well as their glass transition temperature. We study filled…
Polymer blends offer an exciting material for various potential applications due to their tunable properties by varying constituting components and their relative composition. Our simulation results unravel an intrinsic relationship between…
Heat transport can be modelled with a variety of approaches in real space (using molecular dynamics) or in reciprocal space (using the Boltzmann transport equation). Employing two conceptually different approaches of each type, we study…
Molecular dynamics simulation studies were performed to investigate the structural and dynamic properties of liquid carbon disulfide from ambient to elevated pressure conditions. The results obtained have revealed structural changes at high…
We analyze static properties of a strongly confined semiflexible polymer, i.e. either trapped in a closed space or compressed by external forces, in an athermal solvent. Like a flexible polymer case, we can resort to an analogy with the…
We studied solvent-driven ordering dynamics of block copolymer films supported by a densely cross-linked polymer network designed as organic hard mask (HM) for lithographic fabrications. The ordering of microphase separated domains at low…
We study the dynamics and conformation of polymers composed by active monomers. By means of Brownian dynamics simulations we show that when the direction of the self-propulsion of each monomer is aligned with the backbone, the polymer…
Theoretical approaches are formulated to investigate the molecular mobility under various cooling rates of amorphous drugs. We describe the structural relaxation of a tagged molecule as a coupled process of cage-scale dynamics and…
We have performed accurate dynamic light-scattering measurements near critical demixing points of solutions of polystyrene in cyclohexane with polymer molecular weight ranging from 200,000 to 11.4 million. Two dynamic modes have been…
The coil-globule transition of hetero-polymer chains is studied here. By means of extensive Molecular Dynamics simulations, we show that the transition is directly linked to the complexity of the chain, which depends on the number of…
Chemical functionalization of graphene modifies the local electron density of the carbon atoms and hence electron transport. Measuring these changes allows for a closer understanding of the chemical interaction and the influence of…
Using molecular dynamics simulations, we study the slow dynamics of supercooled liquids confined in a random matrix of immobile obstacles. We study the dynamical crossover from glass-like to Lorentz-gas-like behavior in terms of the density…
Conformational transitions of flexible molecules, especially those driven by hydrophobic effects, tend to be hindered by desolvation barriers. For such transitions, it is thus important to characterize and understand the interplay between…
The polymer dynamics of homogeneous C$_{60}$-polystyrene mixtures in the molten state are studied via molecular simulations using two interconnected levels of representation for polystyrene nanocomposites: (a) A coarse-grained…
We study slow dynamics of particles moving in a matrix of immobile obstacles using molecular dynamics simulations. The glass transition point decreases drastically as the obstacle density increases. At higher obstacle densities, the…
We investigate a lattice model of polymers where the nearest-neighbour monomer-monomer interaction strengths differ according to whether the local configurations have so-called ``hydrogen-like'' formations or not. If the interaction…
The diffusion of molecules (penetrants) of variable size, shape, and chemistry through dense crosslinked polymer networks is a fundamental scientific problem that is broadly relevant in materials, polymer, physical and biological chemistry.…