A Kohn-Sham (KS) inversion determines a KS potential and orbitals corresponding to a given electron density, a procedure that has applications in developing and evaluating functionals used in density functional theory. Despite the utility of KS
The multi-messenger discovery of gravitational waves (GWs) and light from the binary neutron star (NS) merger GW170817, associated with Gamma-Ray Burst (GRB) 170817A and kilonova AT2017gfo, has marked the start of a new era in astrophysics. GW170817
has confirmed that binary NS mergers are progenitors of at least some short GRBs. The peculiar properties of the GRB 170817A radio afterglow, characterized by a delayed onset related to the off-axis geometry, have also demonstrated how some nearby short GRBs may not be identified as such with standard short-timescale electromagnetic follow-up observations. Building upon this new information, we performed late-time radio observations of a sample of four short GRBs with unknown redshift and no previously detected afterglow in the textit{Swift}/BAT sample in order to identify nearby ($d_Llesssim 200$ Mpc) off-axis GRB candidates via their potential late-time radio signatures. We find a previously uncatalogued radio source within the error region of GRB 130626 with a $3-6$ GHz flux density consistent with a NS radio flare at a distance of $sim 100$ Mpc. However, an origin related to a persistent radio source unrelated to the GRB cannot be excluded given the high chance of false positives in error regions as large as those considered here. Further radio follow-up observations are needed to better understand the origin of this source.
Structural and thermodynamic consistency of coarse-graining models across multiple length scales is essential for the predictive role of multi-scale modeling and molecular dynamic simulations that use mesoscale descriptions. Our approach is a coarse-
grained model based on integral equation theory, which can represent polymer chains at variable levels of chemical details. The model is analytical and depends on molecular and thermodynamic parameters of the system under study, as well as on the direct correlation function in the k --> 0 limit, c0. A numerical solution to the PRISM integral equations is used to determine c0, by adjusting the value of the effective hard sphere diameter, d, to agree with the predicted equation of state. This single quantity parameterizes the coarse-grained potential, which is used to perform mesoscale simulations that are directly compared with atomistic-level simulations of the same system. We test our coarse-graining formalism by comparing structural correlations, isothermal compressibility, equation of state, Helmholtz and Gibbs free energies, and potential energy and entropy using both united atom and coarse-grained descriptions. We find quantitative agreement between the analytical formalism for the thermodynamic properties, and the results of Molecular Dynamics simulations, independent of the chosen level of representation. In the mesoscale description, the potential energy of the soft-particle interaction becomes a free energy in the coarse-grained coordinates which preserves the excess free energy from an ideal gas across all levels of description. The structural consistency between the united-atom and mesoscale descriptions means the relative entropy between descriptions has been minimized without any variational optimization parameters. The approach is general and applicable to any polymeric system in different thermodynamic conditions.
We present a theoretical approach to scale the artificially fast dynamics of simulated coarse-grained polymer liquids down to its realistic value. As coarse-graining affects entropy and dissipation, two factors enter the rescaling: inclusion of intra
molecular vibrational degrees of freedom, and rescaling of the friction coefficient. Because our approach is analytical, it is general and transferable. Translational and rotational diffusion of unentangled and entangled polyethylene melts, predicted from mesoscale simulations of coarse-grained polymer melts using our rescaling procedure, are in quantitative agreement with united atom simulations and with experiments.
Obtaining a rigorous and reliable method for linking computer simulations of polymer blends and composites at different length scales of interest is a highly desirable goal in soft matter physics. In this paper a multiscale modeling procedure is pres
ented for the efficient calculation of the static structural properties of binary homopolymer blends. The procedure combines computer simulations of polymer chains on two different length scales, using a united atom representation for the finer structure and a highly coarse-grained approach on the meso-scale, where chains are represented as soft colloidal particles interacting through an effective potential. A method for combining the structural information by inverse mapping is discussed, allowing for the efficient calculation of partial correlation functions, which are compared with results from full united atom simulations. The structure of several polymer mixtures is obtained in an efficient manner for several mixtures in the homogeneous region of the phase diagram. The method is then extended to incorporate thermal fluctuations through an effective chi parameter. Since the approach is analytical, it is fully transferable to numerous systems.
Mesoscopic molecular dynamics simulations are used to determine the large scale structure of several binary polymer mixtures of various chemical architecture, concentration, and thermodynamic conditions. By implementing an analytical formalism, which
is based on the solution to the Ornstein-Zernike equation, each polymer chain is mapped onto the level of a single soft colloid. From the appropriate closure relation, the effective, soft-core potential between coarse-grained units is obtained and used as input to our mesoscale simulations. The potential derived in this manner is analytical and explicitly parameter dependent, making it general and transferable to numerous systems of interest. From computer simulations performed under various thermodynamic conditions the structure of the polymer mixture, through pair correlation functions, is determined over the entire miscible region of the phase diagram. In the athermal regime mesoscale simulations exhibit quantitative agreement with united atom simulations. Furthermore, they also provide information at larger scales than can be attained by united atom simulations and in the thermal regime approaching the phase transition.
A first-principle multiscale modeling approach is presented, which is derived from the solution of the Ornstein-Zernike equation for the coarse-grained representation of polymer liquids. The approach is analytical, and for this reason is transferable
. It is here applied to determine the structure of several polymeric systems, which have different parameter values, such as molecular length, monomeric structure, local flexibility, and thermodynamic conditions. When the pair distribution function obtained from this procedure is compared with the results from a full atomistic simulation, it shows quantitative agreement. Moreover, the multiscale procedure accurately captures both large and local scale properties while remaining computationally advantageous.
