Rigidity of Orientationally Ordered Domains of Short Chain Molecules

By molecular dynamics simulation, discovered is a strange rigid-like nature for a hexagonally packed domain of short chain molecules. In spite of the non-bonded short-range interaction potential (Lennard-Jones potential) among chain molecules, the packed domain gives rise to a resultant global moment of inertia. Accordingly, as two domains encounter obliquely, they rotate so as to be parallel to each other keeping their overall structures as if they were rigid bodies.Comment: 7 pages, 5 figures, and 2 table

Nonequilibrium Microscopic Distribution of Thermal Current in Particle Systems

A nonequilibrium distribution function of microscopic thermal current is studied by a direct numerical simulation in a thermal conducting steady state of particle systems. Two characteristic temperatures of the thermal current are investigated on the basis of the distribution. It is confirmed that the temperature depends on the current direction; Parallel temperature to the heat-flux is higher than antiparallel one. The difference between the parallel temperature and the antiparallel one is proportional to a macroscopic temperature gradient.Comment: 4 page

Total energy global optimizations using non orthogonal localized orbitals

An energy functional for orbital based $O(N)$ calculations is proposed, which depends on a number of non orthogonal, localized orbitals larger than the number of occupied states in the system, and on a parameter, the electronic chemical potential, determining the number of electrons. We show that the minimization of the functional with respect to overlapping localized orbitals can be performed so as to attain directly the ground state energy, without being trapped at local minima. The present approach overcomes the multiple minima problem present within the original formulation of orbital based $O(N)$ methods; it therefore makes it possible to perform $O(N)$ calculations for an arbitrary system, without including any information about the system bonding properties in the construction of the input wavefunctions. Furthermore, while retaining the same computational cost as the original approach, our formulation allows one to improve the variational estimate of the ground state energy, and the energy conservation during a molecular dynamics run. Several numerical examples for surfaces, bulk systems and clusters are presented and discussed.Comment: 24 pages, RevTex file, 5 figures available upon reques

Non-clasical Nucleation in Supercooled Nickel

The dynamics of homogeneous nucleation and growth of crystalline nickel from the super-cooled melt is examined during rapid quenching using molecular dynamics and a modified embedded atom method potential. The character of the critical nuclei of the crystallization transition is examined using common neighbor analysis and visualization. At nucleation the saddle point droplet consists of randomly stacked planar structures with an in plane triangular order. These results are consistent with previous theoretical results that predict that the nucleation process in some metals is non-classical due to the presence of long-range forces and a spinodal.Comment: 4 pages, 5 figure

Brownian Motors driven by Particle Exchange

We extend the Langevin dynamics so that particles can be exchanged with a particle reservoir. We show that grand canonical ensembles are realized at equilibrium and derive the relations of thermodynamics for processes between equilibrium states. As an application of the proposed evolution rule, we devise a simple model of Brownian motors driven by particle exchange. KEYWORDS: Langevin Dynamics, Thermodynamics, Open SystemsComment: 5 pages, late

Using Multiple Signatures to Improve Accuracy of Substorm Identification

We have developed a new procedure for combining lists of substorm onset times from multiple sources. We apply this procedure to observational data and to magnetohydrodynamic (MHD) model output from 1–31 January 2005. We show that this procedure is capable of rejecting false positive identifications and filling data gaps that appear in individual lists. The resulting combined onset lists produce a waiting time distribution that is comparable to previously published results, and superposed epoch analyses of the solar wind driving conditions and magnetospheric response during the resulting onset times are also comparable to previous results. Comparison of the substorm onset list from the MHD model to that obtained from observational data reveals that the MHD model reproduces many of the characteristic features of the observed substorms, in terms of solar wind driving, magnetospheric response, and waiting time distribution. Heidke skill scores show that the MHD model has statistically significant skill in predicting substorm onset times.Plain Language SummaryMagnetospheric substorms are a process of explosive energy release from the plasma environment on the nightside of the Earth. We have developed a procedure to identify substorms that uses multiple forms of observational data in combination. Our procedure produces a list of onset times for substorms, where each onset time has been independently confirmed by two or more observational data sets. We also apply our procedure to output from a physical model of the plasma environment surrounding the Earth and show that this model can predict a significant fraction of the substorm onset times.Key PointsCombining substorm onsets from multiple types of observations can produce a more accurate list of onset times than any single listThe resulting onset list exhibits expected behavior for substorms in terms of magnetospheric driving and responseSWMF has a weak but consistent and statistically significant skill in predicting substormsPeer Reviewedhttps://deepblue.lib.umich.edu/bitstream/2027.42/154913/1/jgra55605_am.pdfhttps://deepblue.lib.umich.edu/bitstream/2027.42/154913/2/jgra55605-sup-0002-2019JA027559-Text_SI-S01.pdfhttps://deepblue.lib.umich.edu/bitstream/2027.42/154913/3/jgra55605.pd

Thermal transistor: Heat flux switching and modulating

Thermal transistor is an efficient heat control device which can act as a heat switch as well as a heat modulator. In this paper, we study systematically one-dimensional and two-dimensional thermal transistors. In particular, we show how to improve significantly the efficiency of the one-dimensional thermal transistor. The study is also extended to the design of two-dimensional thermal transistor by coupling different anharmonic lattices such as the Frenkel-Kontorova and the Fermi-Pasta-Ulam lattices. Analogy between anharmonic lattices and single-walled carbon nanotube is drawn and possible experimental realization with multi-walled nanotube is suggested.Comment: To appear in J. Phys. Soc. Jp

Precise Analysis of Polymer Rotational Dynamics

Through the analysis of individual chain dynamics alongside the corresponding molecular structures under shear via nonequilibrium molecular dynamics simulations of C178H358 linear and short-chain branched polyethylene melts under shear flow, we observed that the conventional method based on the chain end-to-end vector (and/or the gyration tensor of chain) is susceptible to quantitatively inaccurate measurements and often misleading information in describing the rotational dynamics of polymers. Identifying the flaw as attributed to strong irregular Brownian fluctuations inherent to the chain ends associated with their large free volume and strong molecular collisions, we propose a simple, robust way based on the chain center-to-center vector connecting the two centers of mass of the bisected chain, which is shown to adequately describe polymer rotational dynamics without such shortcomings. We present further consideration that the proposed method can be useful in accurately measuring the overall chain structure and dynamics of polymeric materials with various molecular architectures, including branched and ring polymers.open