Equation of state and critical behavior of polymer models: A quantitative comparison between Wertheim's thermodynamic perturbation theory and computer simulations

We present an application of Wertheim's Thermodynamic Perturbation Theory (TPT1) to a simple coarse grained model made of flexibly bonded Lennard-Jones monomers. We use both the Reference Hyper-Netted-Chain (RHNC) and Mean Spherical approximation (MSA) integral equation theories to describe the properties of the reference fluid. The equation of state, the density dependence of the excess chemical potential, and the critical points of the liquid--vapor transition are compared with simulation results and good agreement is found. The RHNC version is somewhat more accurate, while the MSA version has the advantage of being almost analytic. We analyze the scaling behavior of the critical point of chain fluids according to TPT1 and find it to reproduce the mean field exponents: The critical monomer density is predicted to vanish as $n^{-1/2}$ upon increasing the chain length $n$ while the critical temperature is predicted to reach an asymptotic finite temperature that is attained as $n^{-1/2}$. The predicted asymptotic finite critical temperature obtained from the RHNC and MSA versions of TPT1 is found to be in good agreement with the $\Theta$ point of our polymer model as obtained from the temperature dependence of the single chain conformations.Comment: to appear in J.Chem.Phy

Absorption Bands of Hydrogen Cyanide Gas in the Near Infrared

The absorption spectrum of gaseous hydrogen cyanide has been investigated by photographic methods in the region λ7000-9200. Two weak bands of very simple structure were found, having P and R branches but no Q branches. The band at λ7912 is apparently a harmonic of a fundamental band at 3.04μ, and the very weak band at λ8563 is a combination band. The hydrogen cyanide molecule is linear in the normal state, and has a moment of inertia I=18.79×10^-40 g·cm^2. The distance of separation of the carbon and nitrogen atoms is estimated to be 1.15×10^-8 cm. Hydrogen cyanide is discussed in regard to its three fundamental oscillations which have frequencies 3290, 2090, and 710, respectively, and in regard to its dissociation energy and dissociation products. The evidence requires a molecular structure represented by the formula HCN, and shows that the normal molecule is built from a normal hydrogen atom and a normal CN radical. The absorption of cyanogen gas has also been investigated in the photographic infrared, but no absorption bands could be detected

Vertex dynamics during domain growth in three-state models

Topological aspects of interfaces are studied by comparing quantitatively the evolving three-color patterns in three different models, such as the three-state voter, Potts and extended voter models. The statistical analysis of some geometrical features allows to explore the role of different elementary processes during distinct coarsening phenomena in the above models.Comment: 4 pages, 5 figures, to be published in PR

Multiple magneto-phonon resonances in graphene

Our low-temperature magneto-Raman scattering measurements performed on graphene-like locations on the surface of bulk graphite reveal a new series of magneto-phonon resonances involving both K-point and Gamma-point phonons. In particular, we observe for the first time the resonant splitting of three crossing excitation branches. We give a detailed theoretical analysis of these new resonances. Our results highlight the role of combined excitations and the importance of multi-phonon processes (from both K and Gamma points) for the relaxation of hot carriers in graphene.Comment: 20 pages, 11 figure

Darwinian Data Structure Selection

Data structure selection and tuning is laborious but can vastly improve an application's performance and memory footprint. Some data structures share a common interface and enjoy multiple implementations. We call them Darwinian Data Structures (DDS), since we can subject their implementations to survival of the fittest. We introduce ARTEMIS a multi-objective, cloud-based search-based optimisation framework that automatically finds optimal, tuned DDS modulo a test suite, then changes an application to use that DDS. ARTEMIS achieves substantial performance improvements for \emph{every} project in $5$ Java projects from DaCapo benchmark, $8$ popular projects and $30$ uniformly sampled projects from GitHub. For execution time, CPU usage, and memory consumption, ARTEMIS finds at least one solution that improves \emph{all} measures for $86\%$ ($37/43$) of the projects. The median improvement across the best solutions is $4.8\%$, $10.1\%$, $5.1\%$ for runtime, memory and CPU usage. These aggregate results understate ARTEMIS's potential impact. Some of the benchmarks it improves are libraries or utility functions. Two examples are gson, a ubiquitous Java serialization framework, and xalan, Apache's XML transformation tool. ARTEMIS improves gson by $16.5$\%, $1\%$ and $2.2\%$ for memory, runtime, and CPU; ARTEMIS improves xalan's memory consumption by $23.5$\%. \emph{Every} client of these projects will benefit from these performance improvements.Comment: 11 page

Phase separation in fluids exposed to spatially periodic external fields

We consider the liquid-vapor type phase transition for fluids confined within spatially periodic external fields. For a fluid in d=3 dimensions, the periodic field induces an additional phase, characterized by large density modulations along the field direction. At the triple point, all three phases (modulated, vapor, and liquid) coexist. At temperatures slightly above the triple point and for low (high) values of the chemical potential, two-phase coexistence between the modulated phase and the vapor (liquid) is observed. We study this phenomenon using computer simulations and mean-field theory for the Ising model. The theory shows that, in order for the modulated phase to arise, the field wavelength must exceed a threshold value. We also find an extremely low tension of the interface between the modulated phase and the vapor/liquid phases. The tension is of the order 10^{-4} kB T per squared lattice spacing, where kB is the Boltzmann constant, and T the temperature. In order to detect such low tensions, a new simulation method is proposed. We also consider the case of d=2 dimensions. The modulated phase then does not survive, leading to a radically different phase diagram.Comment: 11 pages, 14 figure

Surface criticality in random field magnets

The boundary-induced scaling of three-dimensional random field Ising magnets is investigated close to the bulk critical point by exact combinatorial optimization methods. We measure several exponents describing surface criticality: $\beta_1$ for the surface layer magnetization and the surface excess exponents for the magnetization and the specific heat, $\beta_s$ and $\alpha_s$. The latter ones are related to the bulk phase transition by the same scaling laws as in pure systems, but only with the same violation of hyperscaling exponent $\theta$ as in the bulk. The boundary disorders faster than the bulk, and the experimental and theoretical implications are discussed.Comment: 6 pages, 9 figures, to appear in Phys. Rev.

Finite-size Scaling and Universality above the Upper Critical Dimensionality

According to renormalization theory, Ising systems above their upper critical dimensionality d_u = 4 have classical critical behavior and the ratio of magnetization moments Q = ^2 / has the universal value 0.456947... However, Monte Carlo simulations of d = 5 Ising models have been reported which yield strikingly different results, suggesting that the renormalization scenario is incorrect. We investigate this issue by simulation of a more general model in which d_u < 4, and a careful analysis of the corrections to scaling. Our results are in a perfect agreement with the renormalization theory and provide an explanation of the discrepancy mentioned.Comment: 5 pages RevTeX, 1 PostScript figure. Accepted for publication in Physical Review Letter