Related papers: Closure to the PRISM equation derived from nonline…
The particle density distribution emerging from the solution of the Vlasov equation for relativistic, non-interacting particles with spherically symmetric initial conditions is shown to exhibit a shell-like structure for late fixed times in…
Complex systems can be advantageously modeled by formal reaction systems (RS), a.k.a. chemical reaction networks in chemistry. Reaction-based models can indeed be interpreted in a hierarchy of semantics, depending on the question at hand,…
A straightforward expansion of Edwards' functional integral representation of the grand partition function for a polymer liquid as an infinite set of Feynman diagrams is shown to yield a cluster expansion that is closely related to the…
Understanding and predicting the glassy dynamics of polymers remain fundamental challenges in soft matter physics. While the Elastically Collective Nonlinear Langevin Equation (ECNLE) theory has been successful in describing relaxation…
A semiclassical linear response theory based on the Vlasov equation is reviewed. The approach discussed here differs from the classical one of Vlasov and Landau for the fact that the finite size of the system is explicitly taken into…
An atomic-scale theory of the viscoelastic response of metallic glasses is derived from first principles, using a Zwanzig-Caldeira-Leggett system-bath Hamiltonian as a starting point within the framework of nonaffine linear response to…
We study the collapse of two-dimensional polymers, via an O($n$) model on the square lattice that allows for dilution, bending rigidity and short-range monomer attractions. This model contains two candidates for the theta point,…
Closure seems to be something rheologists would prefer to avoid. Here, the story of closure is told in such a way that one should enduringly forget any improper undertone of "uncontrolled approximation" or "necessary evil" which might…
We assess the dielectrically consistent reference interaction site model (DRISM) as an implicit electrolyte framework for modeling the electrochemical double layer, and compare it with the Poisson-Boltzmann model and explicit molecular…
A widely used electrostatics model in the biomolecular modeling community, the nonlinear Poisson-Boltzmann equation, along with its finite element approximation, are analyzed in this paper. A regularized Poisson-Boltzmann equation is…
The glass transition temperature and its connection to statistical properties of confined and free-standing polymer films of varying thickness containing unentangled to highly entangled bead-spring chains are studied by molecular dynamics…
The surface tension of interacting polymers in a good solvent is calculated theoretically and by computer simulations for a planar wall geometry and for the insertion of a single colloidal hard-sphere. This is achieved for the planar wall…
We revisit entropic formulations of the uncertainty principle for an arbitrary pair of positive operator-valued measures (POVM) $A$ and $B$, acting on finite dimensional Hilbert space. Salicr\'u generalized $(h,\phi)$-entropies, including…
Partial equilibrium approximation (PEA) and quasi-steady-state approximation (QSSA) are two classical methods for reducing complex macroscopic chemical reactions into simple computable ones. Previous studies mainly focus on the accuracy of…
This work uses the Mori-Zwanzig (M-Z) formalism, a concept originating from non-equilibrium statistical mechanics, as a basis for the development of coarse-grained models of turbulence. The mechanics of the generalized Langevin equation…
The self-consistent field (SCF) theory of dense polymer liquids assumes that short-range correlations are almost independent of how monomers are connected into polymers. Some limits of this idea are explored in the context of a perturbation…
We investigate the response to temperature of a well-known colloid-polymer mixture. At room temperature, the critical value of the second virial coefficient of the effective interaction for the Asakura-Oosawa model predicts the onset of…
Percus showed that approximate theories for the structure of nonuniform hard sphere fluids can be generated by linear truncations of functional expansions of the nonuniform density rho (r) about that of an appropriately chosen uniform…
Previous theories of dilute polymer solutions have failed to distinguish clearly between two very different ways of taking the long-chain limit: (I) $N \to\infty$ at fixed temperature $T$, and (II) $N \to\infty$, $T \to T_\theta$ with $x…
We present a kinetic model of crystal growth of polymers of finite molecular weight. Experiments help to classify polymer crystallization broadly into two kinetic regimes. One is observed in melts or in high molar mass polymer solutions and…