Free energy of formation of clusters of sulphuric acid and water molecules determined by guided disassembly

We evaluate the grand potential of a cluster of two molecular species, equivalent to its free energy of formation from a binary vapour phase, using a nonequilibrium molecular dynamics technique where guide particles, each tethered to a molecule by a harmonic force, move apart to disassemble a cluster into its components. The mechanical work performed in an ensemble of trajectories is analysed using the Jarzynski equality to obtain a free energy of disassembly, a contribution to the cluster grand potential. We study clusters of sulphuric acid and water at 300 K, using a classical interaction scheme, and contrast two modes of guided disassembly. In one, the cluster is broken apart through simple pulling by the guide particles, but we find the trajectories tend to be mechanically irreversible. In the second approach, the guide motion and strength of tethering are modified in a way that prises the cluster apart, a procedure that seems more reversible. We construct a surface representing the cluster grand potential, and identify a critical cluster for droplet nucleation under given vapour conditions. We compare the equilibrium populations of clusters with calculations reported by Henschel et al. [J. Phys. Chem. A 118, 2599 (2014)] based on optimised quantum chemical structures

Thermal and electromagnetic properties of 166-Er and 167-Er

The primary gamma-ray spectra of 166-Er and 167-Er are deduced from the (3-He,alpha gamma) and (3-He,3-He' gamma) reaction, respectively, enabling a simultaneous extraction of the level density and the gamma-ray strength function. Entropy, temperature and heat capacity are deduced from the level density within the micro-canonical and the canonical ensemble, displaying signals of a phase-like transition from the pair-correlated ground state to an uncorrelated state at Tc=0.5 MeV. The gamma-ray strength function displays a bump around E-gamma=3 MeV, interpreted as the pygmy resonance.Comment: 21 pages including 2 tables and 11 figure

Flow networks: A characterization of geophysical fluid transport

We represent transport between different regions of a fluid domain by flow networks, constructed from the discrete representation of the Perron-Frobenius or transfer operator associated to the fluid advection dynamics. The procedure is useful to analyze fluid dynamics in geophysical contexts, as illustrated by the construction of a flow network associated to the surface circulation in the Mediterranean sea. We use network-theory tools to analyze the flow network and gain insights into transport processes. In particular we quantitatively relate dispersion and mixing characteristics, classically quantified by Lyapunov exponents, to the degree of the network nodes. A family of network entropies is defined from the network adjacency matrix, and related to the statistics of stretching in the fluid, in particular to the Lyapunov exponent field. Finally we use a network community detection algorithm, Infomap, to partition the Mediterranean network into coherent regions, i.e. areas internally well mixed, but with little fluid interchange between them.Comment: 16 pages, 15 figures. v2: published versio

Boosting the accuracy of SPH techniques: Newtonian and special-relativistic tests

We study the impact of different discretization choices on the accuracy of SPH and we explore them in a large number of Newtonian and special-relativistic benchmark tests. As a first improvement, we explore a gradient prescription that requires the (analytical) inversion of a small matrix. For a regular particle distribution this improves gradient accuracies by approximately ten orders of magnitude and the SPH formulations with this gradient outperform the standard approach in all benchmark tests. Second, we demonstrate that a simple change of the kernel function can substantially increase the accuracy of an SPH scheme. While the "standard" cubic spline kernel generally performs poorly, the best overall performance is found for a high-order Wendland kernel which allows for only very little velocity noise and enforces a very regular particle distribution, even in highly dynamical tests. Third, we explore new SPH volume elements that enhance the treatment of fluid instabilities and, last, but not least, we design new dissipation triggers. They switch on near shocks and in regions where the flow --without dissipation-- starts to become noisy. The resulting new SPH formulation yields excellent results even in challenging tests where standard techniques fail completely.Comment: accepted for publication in MNRA

Lagrangian Based Methods for Coherent Structure Detection

There has been a proliferation in the development of Lagrangian analytical methods for detecting coherent structures in fluid flow transport, yielding a variety of qualitatively different approaches. We present a review of four approaches and demonstrate the utility of these methods via their application to the same sample analytic model, the canonical double-gyre flow, highlighting the pros and cons of each approach. Two of the methods, the geometric and probabilistic approaches, are well established and require velocity field data over the time interval of interest to identify particularly important material lines and surfaces, and influential regions, respectively. The other two approaches, implementing tools from cluster and braid theory, seek coherent structures based on limited trajectory data, attempting to partition the flow transport into distinct regions. All four of these approaches share the common trait that they are objective methods, meaning that their results do not depend on the frame of reference used. For each method, we also present a number of example applications ranging from blood flow and chemical reactions to ocean and atmospheric flows. (C) 2015 AIP Publishing LLC.ONR N000141210665Center for Nonlinear Dynamic

Coolant side heat transfer with rotation. Task 3 report: Application of computational fluid dynamics

An experimental and analytical program was conducted to investigate heat transfer and pressure losses in rotating multipass passages with configurations and dimensions typical of modern turbine blades. The objective of this program is the development and verification of improved analysis methods that will form the basis for a design system that will produce turbine components with improved durability. As part of this overall program, a technique is developed for computational fluid dynamics. The specific objectives were to: select a baseline CFD computer code, assess the limitations of the baseline code, modify the baseline code for rotational effects, verify the modified code against benchmark experiments in the literature, and to identify shortcomings in the code as revealed by the verification. The Pratt and Whitney 3D-TEACH CFD code was selected as the vehicle for this program. The code was modified to account for rotating internal flows, and these modifications were evaluated for flow characteristics of those expected in the application. Results can make a useful contribution to blade internal cooling