Related papers: Dynamics of semi-flexible polymer solutions in the…
The structure and function of biological molecules are strongly influenced by the water and dissolved ions that surround them. This aqueous solution (solvent) exerts significant electrostatic forces in response to the biomolecule's…
We present results from molecular dynamics simulations of strictly two-dimensional (2D) polymer melts and thin polymer films in a slit geometry of thickness of the order of the radius of gyration. We find that the dynamics of the 2D melt is…
The ground-state energy, electron density, and related properties of ordinary matter can be computed efficiently when the exchange-correlation energy as a functional of the density is approximated semilocally. We propose the first meta-GGA…
The conformational states of a semiflexible polymer enclosed in a volume $V:=\ell^{3}$ are studied as stochastic realizations of paths using the stochastic curvature approach developed in [Rev. E 100, 012503 (2019)], in the regime whenever…
We explore semi-dilute and concentrated oligomers and polymers in a broad range of polymerization indices N ranging from 1 to a 100 and in a range of monomer number densities $\phi$ from 0.1 to 0.8 via molecular dynamics simulations and…
The multiscale entanglement renormalization ansatz (MERA) provides a constructive algorithm for realizing wavefunctions that are inherently scale invariant. Unlike conformally invariant partition functions however, the finite bond dimension…
Parameterized max-affine (PMA) and parameterized log-sum-exp (PLSE) networks are proposed for general decision-making problems. The proposed approximators generalize existing convex approximators, namely, max-affine (MA) and log-sum-exp…
Rheo-optical measurements on Polyemethyl methacrylate (PMMA) and 4-Butoxycarbonylmethylurethane (4-BCMU) show that these synthetic random coil polymer chains compress in Couette flow at semi-dilute concentrations. All previous models of…
We analyze optimal complexity of adaptive finite element methods (AFEMs) for general second-order linear elliptic partial differential equations (PDEs) in the Lax-Milgram setting. To this end, we formulate an adaptive algorithm which steers…
Gaining insights from realistic dynamical models of biochemical systems can be challenging given their large number of state variables. Model reduction techniques can mitigate this by decreasing complexity by mapping the model onto a…
We investigate the phase behavior of symmetric AB diblock copolymers confined into a thin film. The film boundaries are parallel, impenetrable and attract the A component of the diblock copolymer. Using a self-consistent field technique…
The dependence of mechanical properties on microscopic interactions remains a central problem in the physics of disordered solids near the jamming transition. We numerically and theoretically investigate the mechanical response of jammed…
In this paper, we develop a computational multiscale to solve the parabolic wave approximation with heterogeneous and variable media. Parabolic wave approximation is a technique to approximate the full wave equation. One benefit of the…
We present an extensive set of simulation results for the stress relaxation in equilibrium and step-strained bead-spring polymer melts. The data allow us to explore the chain dynamics and the shear relaxation modulus, $G(t)$, into the…
We report the successful adaptation of the quasi-boson approximation, a technique traditionally employed in nuclear physics, to the analysis of the two-dimensional electron gas. We show that the correlation energy estimated from this…
Many glass-forming fluids exhibit a remarkable thermodynamic scaling in which dynamic properties, such as the viscosity, the relaxation time, and the diffusion constant, can be described under different thermodynamic conditions in terms of…
The inter-molecular structure of semidilute polymer solutions is studied theoretically. The low density limit of a generalized Ornstein-Zernicke integral equation approach to polymeric liquids is considered. Scaling laws for the…
Building on existing $hp$-adaptive algorithms driven by equilibrated-flux estimators from [ESAIM Math. Model. Numer. Anal. 57 (2023), 329--366] and the references therein, we propose a novel $h$-adaptive algorithm for a fixed polynomial…
The Generalized Elastic Model (GEM) provides the evolution equation which governs the stochastic motion of several many-body systems in nature, such as polymers, membranes, growing interfaces. On the other hand a probe (\emph{tracer})…
We use Monte Carlo simulations to study polymer melts consisting of fully flexible and moderately stiff chains in the bond fluctuation model at a volume fraction $0.5$. In order to reduce the local density fluctuations, we test a…