Related papers: Regularization methods for finding the relaxation …
Stress relaxation following deformation of an entangled polymeric liquid is thought to be affected by transient reforming of chain entanglements. In this work, we use single molecule techniques to study the relaxation of individual polymers…
Equilibration of polymer melts containing highly entangled long polymer chains in confinement or with free surfaces is a challenge for computer simulations. We approach this problem by first studying polymer melts based on the soft-sphere…
We propose a path for making quantitative analyses of mean-square displacement curves of polymer chains in the melt or in solution. The approach invokes a general functional form that accurately describes $g(t) \equiv \langle (\Delta…
A semiempirical parametric method is proposed for modeling three-dimensional (time-resolved) vibronic spectra of polyatomic molecules. The method is based on the use of the fragment approach in the formation of molecular models for excited…
An ongoing problem in the study of a classical many-body system is the characterization of its equilibrium behaviour by theory or numerical simulation. For purely repulsive particles, locating the melting line in the pressure-temperature…
Based on a modified expression of the rate of the convective constraint release, we present a new contour-variable model of constitutive equations in which the non-uniform segmental stretch and the non-Gaussian chain statistical treatment…
The polymer relaxation dynamic of a sample, stretched up to the stress hardening regime, is measured, at room temperature, as a function of the strain $\lambda$ for a wide range of the strain rate $\dot\gamma$, by an original dielectric…
A method is presented for the determination of complex-valued compression and shear elastic moduli of polymers for ultrasound applications. The resulting values, which are scarcely reported in the literature, are found with uncertainties…
Polymer mixtures fractionate between phases depending on their molecular weight. Consequently, by varying solvent conditions, a polydisperse polymer sample can be separated between phases so as to achieve a particular molecular weight…
We apply the ultraspherical spectral method to solving time-dependent PDEs by proposing two approaches to discretization based on the method of lines and show that these approaches produce approximately same results. We analyze the…
In this paper, the use of partitioned linear multistep methods (PLMM) as time integrators for the numerical approximation of some partial differential equations (pdes) is studied. We consider the periodic initial-value problem of two…
Systems with a high degree of size polydispersity are becoming standard in the computational study of deeply supercooled liquids. In this work we perform a systematic analysis of continuously polydisperse fluids as a function of the degree…
Translational diffusion coefficients are routinely estimated from molecular dynamics simulations. Linear fits to mean squared displacement (MSD) curves have become the de facto standard, from simple liquids to complex biomacromolecules.…
We determine the density expansion of the radius of gyration, of the hydrodynamic radius, and of the end-to-end distance for a monodisperse polymer solution in good-solvent conditions. We consider the scaling limit (large degree of…
Polymers are an effective test-bed for studying topological constraints in condensed matter due to a wide array of synthetically-available chain topologies. When linear and ring polymers are blended together, emergent rheological properties…
We generalize a recently investigated lattice model of semiflexible polymers formed under equilibrium polymerization in a solution and conduct a comprehensive investigation of its melting properties. The model is characterized by six…
An innovative method is proposed to generate configurations of coarse grained models for polymer melts. This method, largely inspired by chemical ``radical polymerization'', is divided in three stages: (i) nucleation of radicals (reacting…
A recently proposed model for steady-state spectra of polar-polarizable chromophores is extended to describe time-resolved spectra. The model, based on a two-state picture for the solute and on a continuum overdamped description for the…
Introducing flexibility in the time-discretisation mesh can improve convergence and computational time when solving differential equations numerically, particularly when the solutions are discontinuous, as commonly found in control problems…
An extended generalization of the dynamic random phase approximation (DRPA) for L-component polymer systems is presented. Unlike the original version of the DRPA, which relates the (LxL) matrices of the collective density-density time…