Simulations of a single membrane between two walls using a Monte Carlo method

Quantitative theory of interbilayer interactions is essential to interpret x-ray scattering data and to elucidate these interactions for biologically relevant systems. For this purpose Monte Carlo simulations have been performed to obtain pressure P and positional fluctuations sigma. A new method, called Fourier Monte-Carlo (FMC), that is based on a Fourier representation of the displacement field, is developed and its superiority over the standard method is demonstrated. The FMC method is applied to simulating a single membrane between two hard walls, which models a stack of lipid bilayer membranes with non-harmonic interactions. Finite size scaling is demonstrated and used to obtain accurate values for P and sigma in the limit of a large continuous membrane. The results are compared with perturbation theory approximations, and numerical differences are found in the non-harmonic case. Therefore, the FMC method, rather than the approximations, should be used for establishing the connection between model potentials and observable quantities, as well as for pure modeling purposes.Comment: 10 pages, 10 figure

Critical Behaviour of Structure Factors at a Quantum Phase Transition

We review the theoretical behaviour of the total and one-particle structure factors at a quantum phase transition for temperature T=0. The predictions are compared with exact or numerical results for the transverse Ising model, the alternating Heisenberg chain, and the bilayer Heisenberg model. At the critical wavevector, the results are generally in accord with theoretical expectations. Away from the critical wavevector, however, different models display quite different behaviours for the one-particle residues and structure factors.Comment: 17 pp, 10 figure

Soft X-ray resonant scattering study of single-crystal LaSr2_2Mn2_2O7_7

Soft X-ray resonant scattering studies at the Mn $L_{\texttt{II, III}}$- and the La $M_{\texttt{IV, V}}$- edges of single-crystal LaSr$_2$Mn$_2$O$_7$ are reported. At low temperatures, below $T_\texttt{N} \approx 160$ K, energy scans with a fixed momentum transfer at the \emph{A}-type antiferromagnetic (0 0 1) reflection around the Mn $L_{\texttt{II, III}}$-edges with incident linear $\sigma$ and $\pi$ polarizations show strong resonant enhancements. The splitting of the energy spectra around the Mn $L_{\texttt{II, III}}$-edges may indicate the presence of a mixed valence state, e.g., Mn$^{3+}$/Mn$^{4+}$. The relative intensities of the resonance and the clear shoulder-feature as well as the strong incident $\sigma$ and $\pi$ polarization dependences strongly indicate its complex electronic origin. Unexpected enhancement of the charge Bragg (0 0 2) reflection at the La $M_{\texttt{IV, V}}$-edges with $\sigma$ polarization has been observed up to 300 K, with an anomaly appearing around the orbital-ordering transition temperature, $T_{\texttt{OO}} \approx 220$ K, suggesting a strong coupling (competition) between them.Comment: Accepted by European Physical Journal

On critical behavior of phase transitions in certain antiferromagnets with complicated ordering

Within the four-loop \ve expansion, we study the critical behavior of certain antiferromagnets with complicated ordering. We show that an anisotropic stable fixed point governs the phase transitions with new critical exponents. This is supported by the estimate of critical dimensionality $N_c^C=1.445(20)$ obtained from six loops via the exact relation $N_c^C={1/2} N_c^R$ established for the real and complex hypercubic models.Comment: Published versio

Vaporization and Layering of Alkanols at the Oil/Water Interface

This study of adsorption of normal alkanols at the oil/water interface with x-ray reflectivity and tensiometry demonstrates that the liquid to gas monolayer phase transition at the hexane/water interface is thermodynamically favorable only for long-chain alkanols. As the alkanol chain length is decreased, the change in excess interfacial entropy per area decreases to zero. Systems with small values of excess interfacial entropy form multi-molecular layers at the interface instead of the monolayer formed by systems with much larger excess interfacial entropy. Substitution of n-hexane by n-hexadecane significantly alters the interfacial structure for a given alkanol surfactant, but this substitution does not change fundamentally the phase transition behavior of the monolayers. These data show that the critical alkanol carbon number, at which the change in excess interfacial entropy per area decreases to zero, is approximately six carbons larger than the number of carbons in the alkane solvent molecules.Comment: 27 pages, 10 figures, to be published in J. Phys. Cond. Ma

A resource of genome-wide single-nucleotide polymorphisms generated by RAD tag sequencing in the critically endangered European eel

Reduced representation genome sequencing such as restriction-site-associated DNA (RAD) sequencing is finding increased use to identify and genotype large numbers of single-nucleotide polymorphisms (SNPs) in model and nonmodel species. We generated a unique resource of novel SNP markers for the European eel using the RAD sequencing approach that was simultaneously identified and scored in a genome-wide scan of 30 individuals. Whereas genomic resources are increasingly becoming available for this species, including the recent release of a draft genome, no genome-wide set of SNP markers was available until now. The generated SNPs were widely distributed across the eel genome, aligning to 4779 different contigs and 19 703 different scaffolds. Significant variation was identified, with an average nucleotide diversity of 0.00529 across individuals. Results varied widely across the genome, ranging from 0.00048 to 0.00737 per locus. Based on the average nucleotide diversity across all loci, long-term effective population size was estimated to range between 132 000 and 1 320 000, which is much higher than previous estimates based on microsatellite loci. The generated SNP resource consisting of 82 425 loci and 376 918 associated SNPs provides a valuable tool for future population genetics and genomics studies and allows for targeting specific genes and particularly interesting regions of the eel genome

Theory of x-ray absorption by laser-aligned symmetric-top molecules

We devise a theory of x-ray absorption by symmetric-top molecules which are aligned by an intense optical laser. Initially, the density matrix of the system is composed of the electronic ground state of the molecules and a thermal ensemble of rigid-rotor eigenstates. We formulate equations of motion of the two-color (laser plus x rays) rotational-electronic problem. The interaction with the laser is assumed to be nonresonant; it is described by an electric dipole polarizability tensor. X-ray absorption is approximated as a one-photon process. It is shown that the equations can be separated such that the interaction with the laser can be treated independently of the x rays. The laser-only density matrix is propagated numerically. After each time step, the x-ray absorption is calculated. We apply our theory to study adiabatic alignment of bromine molecules (Br2). The required dynamic polarizabilities are determined using the ab initio linear response methods coupled-cluster singles (CCS), second-order approximate coupled-cluster singles and doubles (CC2), and coupled-cluster singles and doubles (CCSD). For the description of x-ray absorption on the sigma_g 1s --> sigma_u 4p resonance, a parameter-free two-level model is used for the electronic structure of the molecules. Our theory opens up novel perspectives for the quantum control of x-ray radiation.Comment: 14 pages, 4 figures, 1 table, RevTeX4, revise

Universal Window for Two Dimensional Critical Exponents

Two dimensional condensed matter is realised in increasingly diverse forms that are accessible to experiment and of potential technological value. The properties of these systems are influenced by many length scales and reflect both generic physics and chemical detail. To unify their physical description is therefore a complex and important challenge. Here we investigate the distribution of experimentally estimated critical exponents, $\beta$, that characterize the evolution of the order parameter through the ordering transition. The distribution is found to be bimodal and bounded within a window $\sim 0.1 \le \beta \le 0.25$, facts that are only in partial agreement with the established theory of critical phenomena. In particular, the bounded nature of the distribution is impossible to reconcile with existing theory for one of the major universality classes of two dimensional behaviour - the XY model with four fold crystal field - which predicts a spectrum of non-universal exponents bounded only from below. Through a combination of numerical and renormalization group arguments we resolve the contradiction between theory and experiment and demonstrate how the "universal window" for critical exponents observed in experiment arises from a competition between marginal operators.Comment: 26 pages, 5 figures and 6 tables. Uses longtable packag

Cooling-rate effects in a model of (ideal?) glass

Using Monte Carlo simulations we study cooling-rate effects in a three-dimensional Ising model with four-spin interaction. During coarsening, this model develops growing energy barriers which at low temperature lead to very slow dynamics. We show that the characteristic zero-temperature length increases very slowly with the inverse cooling rate, similarly to the behaviour of ordinary glasses. For computationally accessible cooling rates the model undergoes an ideal glassy transition, i.e., the glassy transition for very small cooling rate coincides a thermodynamic singularity. We also study cooling of this model with a certain fraction of spins fixed. Due to such heterogeneous crystalization seeds the final state strongly depends on the cooling rate.Only for sufficiently fast cooling rate does the system end up in a glassy state while slow cooling inevitably leads to a crystal phase.Comment: 11 pages, 6 figure