相关论文: On modifying properties of polymeric melts by nano…
Small thermodynamic systems exhibit peculiar behavior different from that observed in long-scale systems. Non-equilibrium processes taking place in those systems are strongly influenced by the presence of fluctuations which can be large.…
The spreading of one- and two-component polymer nanodroplets is studied using molecular dynamics simulation in a cylindrical geometry. The droplets consist of polymer chains of length 10, 40, and 100 monomers per chain described by the…
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…
The mechanical properties of aggregated colloids depend on the mutual interplay of inter-particle potentials, contact forces, aggregate structure and material properties of the bare particles. Owing to this variety of influences…
Nobel metals that are deposited on a polymer surface exhibit surface diffusion and diffusion into the bulk. At the same time the metal atoms tend to form clusters because their cohesive energy is about two orders of magnitude higher than…
The conformational behavior of a polymer in a critical binary solvent confined in a porous medium is studied. The size of the polymer in bulk, which is mainly governed by the correlation length of the solvent density fluctuations, depends…
We investigate the effect of polymer length dispersity on the properties of self-assembled micelles in solution by self-consistent field calculations. Polydispersity stabilizes micelles by raising the free energy barriers of micelle…
We investigate quantum effects in the mechanical properties of elastic beams on the nanoscale. Transverse quantum and thermal fluctuations and the nonlinear excitation energies are calculated for beams compressed in longitudinal direction.…
We analyze thermodynamic models for fluid systems in equilibrium based on a virial expansion of the internal energy in terms of the volume density. We prove that the models, formulated for finite-size systems with $N$ particles, are exactly…
Finding new ways to tune the behavior of thermoresponsive microgels in bulk and confined at 2D liquid interfaces is key to achieve a deeper understanding and control of these smart materials. We studied the interaction of positively charged…
This study combines broadband dielectric spectroscopy (BDS) experiments with molecular dynamics (MD) simulations to investigate the influence of nanoparticle (NP) inclusions on pretransitional phenomena in a liquid crystal (LC) host. We…
We introduce a dissipative particle dynamics scheme for the dynamics of non-ideal fluids. Given a free-energy density that determines the thermodynamics of the system, we derive consistent conservative forces. The use of these effective,…
Kinetic barriers cause polymers to crystallize incompletely, into nanoscale lamellae interleaved with amorphous regions. As a result, crystalline polymers are full of crystal-melt interfaces, which dominate their physical properties. The…
Thermodynamic properties of the particles interacting through smooth version of Stell-Hemmer interaction were studied using Wertheim's thermodynamic perturbation theory. The temperature dependence of molar volume, heat capacity, isothermal…
In view of better characterizing possible quantum effects in the dynamics of nanometric particles, we measure the effect on the relaxation of a slight heating cycle. The effect of the field amplitude is studied; its magnitude is chosen in…
Binary mixtures of hard-spheres with different diameters and square-well attraction between different particles are studied by theory and Monte Carlo simulations. In our mesoscopic theory, local fluctuations of the volume fraction of the…
Particle surface chemistry and internal softness are two fundamental parameters in governing the mechanical properties of dense colloidal suspensions, dictating structure and flow, therefore of interest from materials fabrication to…
Macromolecular crowding can influence polymer shapes, which is important for understanding the thermodynamic stability of polymer solutions and the structure and function of biopolymers (proteins, RNA, DNA) under confinement. We explore the…
We investigate the impact of nanoparticles (NP) on the fragility and cooperative string-like motion in a model glass-forming polymer melt by molecular dynamics simulation. The NP cause significant changes to both the fragility and the…
The structural and dynamical properties of FePt nanoparticles were studied within the density functional theory. The effect of size and chemical composition on dynamical stability of nanoparticles was investigated for the cuboctahedral and…