Related papers: Molecular Dynamics Simulation of Miscibility in Se…
In this paper, we have studied polystyrene (PS) and polyethylene (PE) stiffness by 3-dimensional Langevin Molecular Dynamics simulation. Hard polymers have a very small bending, and thus, their end-to-end distance is more than soft…
A simple analytic theory for mixtures of hard spheres and larger polymers with excluded volume interactions is developed. The mixture is shown to exhibit extensive immiscibility. For large polymers with strong excluded volume interactions,…
We address the general question of how the molecular weight dependence of chain dynamics in unentangled polymers is modified by blending. By dielectric spectroscopy we measure the normal mode relaxation of polyisoprene in blends with a slow…
We present a simple and computationally efficient coarse-grained and solvent-free model for simulating lipid bilayer membranes. In order to be used in concert with particle-based reaction-diffusion simulations, the model is purely based on…
We investigate numerically the dynamics of a single polymer in a linear shear flow. The effects of thermal fluctuations and randomly fluctuating velocity gradients are both analyzed. Angular, elongation and tumbling time statistics are…
In this paper we study the shape characteristics of star-like polymers in various solvent quality using a mesoscopic level of modeling. The dissipative particle dynamics simulations are performed for the homogeneous and four different…
We present a molecular dynamics study of the collective dynamics of a flexible model for the fragile glass-former orthoterphenyl [ S. Mossa, R. Di leonardo, G. Ruocco, and M. Sampoli, Phys. Rev. E 62, 612 (2000)]. We study the behavior of…
Polymer dynamics in a turbulent flow is a problem spanning several orders of magnitude of length and time scales. A microscopic simulation covering all those scales from the polymer segment to the inertial scale of turbulence seems…
(Abridged) We explore the chemistry of the most abundant C, O, S, and N bearing species in molecular clouds, in the context of the IRAM 30 m Large Programme Gas phase Elemental abundances in Molecular Clouds (GEMS). In this work, we aim to…
We perform a systematic application of the hybrid particle-field molecular dynamics technique [Milano et al, J. Chem. Phys. 2009, 130, 214106] to study interfacial properties and potential of mean force (PMF) for separating nanoparticles…
Understanding solution-phase aggregation and dynamics in complex fluids is critical for material processing, yet widely used dynamic light scattering (DLS) fails for strongly attenuating systems such as conjugated polymers. We use X-ray…
According to the universality hypothesis, the phase behavior of different block copolymer melt models having fixed composition depends solely on two parameters: the invariant chain length $\bar{N}$ and the effective interaction parameter…
Stochastic homogeneous hyperelastic solids are characterised by strain-energy densities where the parameters are random variables defined by probability density functions. These models allow for the propagation of uncertainties from input…
The synchronized molecular dynamics simulation via macroscopic heat and momentum transfer is proposed for the non-isothermal flow behaviors of complex fluids. In this method, the molecular dynamics simulations are assigned to small fluid…
Molecular dynamics simulations are carried out to investigate the diffusion behavior of penetrable-sphere model fluids characterized by a finite energy barrier $\epsilon$. The self-diffusion coefficient is evaluated from the time-dependent…
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…
Vitrimer is an emerging class of sustainable polymers with self-healing capabilities enabled by dynamic covalent adaptive networks. However, their limited molecular diversity constrains their property space and potential applications.…
Much work has been devoted to analysing thermodynamic models for solid dispersions with a view to identifying regions in the phase diagram where amorphous phase separation or drug recrystallization can occur. However, detailed partial…
We report a series of molecular dynamics simulations and investigate the possibility to separate a granular mixture of inelastic hard spheres by vigorously shaking it in a box made of two connected compartments. As its one-component…
Many material properties are manifested in the morphological appearance and characterized with microscopic image, such as scanning electron microscopy (SEM). Polymer miscibility is a key physical quantity of polymer material and commonly…