Modelling local order in organic and metal-organic ferroic materials using the reverse Monte Carlo method and total neutron scattering

PhDThe ordering processes of ferroelectric and multiferroic materials were investigated via neutron total scattering and the reverse Monte Carlo method. The results presented in this thesis are from three materials where ferroelectric behaviour is a result of ordering of molecular groups rather than individual atoms. Two of the materials are metal-organic frameworks, three dimensional cage-like structures with guest ions inside the pores; the third material, is a room temperature ferroelectric. In the high-temperature phase of dimethylammonium manganese formate, the framework distorts around the disordered cation, and the cations form shorter hydrogen bonds with the formate framework than the average structure suggests. Framework deformations became increasingly unfavourable as the material cooled. The cations continue to order as the material was cooled below Tc. Analysis of the high-temperature phase atomistic configurations showed that in addition to the three known orientations about the threefold axis, a significant minority of the cations lie mid-way between these positions, a feature which could not have been observed via standard crystallographic techniques. The mechanisms for thermal expansion of potassium imidazolium hexacyanoferrate change between the intermediate-temperature phase and the high-temperature phase. In the hightemperature phase the framework distorts around the disordered guest, but in the intermediatetemperature phase the framework stiffens. I propose that the temperature of the dielectric transition is dependent of the volume inside the framework, but that the temperature range of the intermediate-temperature phase is dependent on the rate of contraction of the framework around the guest cation.. For triglycine sulfate no correlation was observed between the orientation of the polar molecules and the motion of the intermediate deuterium. Furthermore, in the high temperature phase the atomistic configurations produced models with macroscopic polarisation. I propose that this material forms domains of aligned polar molecules above Tc and that these domains are larger than the atomistic configurations

Non-perturbative Heavy Quark Effective Theory

We explain how to perform non-perturbative computations in HQET on the lattice. In particular the problem of the subtraction of power-law divergences is solved by a non-perturbative matching of HQET and QCD. As examples, we present a full calculation of the mass of the b-quark in the combined static and quenched approximation and outline an alternative way to obtain the B-meson decay constant at lowest order. Since no excessively large lattices are required, our strategy can also be applied including dynamical fermions.Comment: 27 pages including figures and tables, latex2e; version published in JHEP, typos corrected and 1 reference adde

Adjoint "quarks" on coarse anisotropic lattices: Implications for string breaking in full QCD

A detailed study is made of four dimensional SU(2) gauge theory with static adjoint ``quarks'' in the context of string breaking. A tadpole-improved action is used to do simulations on lattices with coarse spatial spacings $a_s$, allowing the static potential to be probed at large separations at a dramatically reduced computational cost. Highly anisotropic lattices are used, with fine temporal spacings $a_t$, in order to assess the behavior of the time-dependent effective potentials. The lattice spacings are determined from the potentials for quarks in the fundamental representation. Simulations of the Wilson loop in the adjoint representation are done, and the energies of magnetic and electric ``gluelumps'' (adjoint quark-gluon bound states) are calculated, which set the energy scale for string breaking. Correlators of gauge-fixed static quark propagators, without a connecting string of spatial links, are analyzed. Correlation functions of gluelump pairs are also considered; similar correlators have recently been proposed for observing string breaking in full QCD and other models. A thorough discussion of the relevance of Wilson loops over other operators for studies of string breaking is presented, using the simulation results presented here to support a number of new arguments.Comment: 22 pages, 14 figure

Concerning the quark condensate

A continuum expression for the trace of the massive dressed-quark propagator is used to explicate a connection between the infrared limit of the QCD Dirac operator's spectrum and the quark condensate appearing in the operator product expansion, and the connection is verified via comparison with a lattice-QCD simulation. The pseudoscalar vacuum polarisation provides a good approximation to the condensate over a larger range of current-quark masses.Comment: 7 pages, LaTeX2e, revtex

Matter degrees of freedom and string breaking in Abelian projected quenched SU(2) QCD

In the Abelian projection the Yang--Mills theory contains Abelian gauge fields (diagonal degrees of freedom) and the Abelian matter fields (off-diagonal degrees) described by a complicated action. The matter fields are essential for the breaking of the adjoint string. We obtain numerically the effective action of the Abelian gauge and the Abelian matter fields in quenched SU(2) QCD and show that the Abelian matter fields provide an essential contribution to the total action even in the infrared region. We also observe the breaking of an Abelian analog of the adjoint string using Abelian operators. We show that the adjoint string tension is dominated by the Abelian and the monopole contributions similarly to the case of the fundamental particles. We conclude that the adjoint string breaking can successfully be described in the Abelian projection formalism.Comment: 16 pages, 10 figures, 2 table

Lattice Calculation of Heavy-Light Decay Constants with Two Flavors of Dynamical Quarks

We present results for $f_B$, $f_{B_s}$, $f_D$, $f_{D_s}$ and their ratios in the presence of two flavors of light sea quarks ($N_f=2$). We use Wilson light valence quarks and Wilson and static heavy valence quarks; the sea quarks are simulated with staggered fermions. Additional quenched simulations with nonperturbatively improved clover fermions allow us to improve our control of the continuum extrapolation. For our central values the masses of the sea quarks are not extrapolated to the physical $u$, $d$ masses; that is, the central values are "partially quenched." A calculation using "fat-link clover" valence fermions is also discussed but is not included in our final results. We find, for example, $f_B = 190 (7) (^{+24}_{-17}) (^{+11}_{-2}) (^{+8}_{-0})$ MeV, $f_{B_s}/f_B = 1.16 (1) (2) (2) (^{+4}_{-0})$, $f_{D_s} = 241 (5) (^{+27}_{-26}) (^{+9}_{-4}) (^{+5}_{-0})$ MeV, and $f_{B}/f_{D_s} = 0.79 (2) (^{+5}_{-4}) (3) (^{+5}_{-0})$, where in each case the first error is statistical and the remaining three are systematic: the error within the partially quenched $N_f=2$ approximation, the error due to the missing strange sea quark and to partial quenching, and an estimate of the effects of chiral logarithms at small quark mass. The last error, though quite significant in decay constant ratios, appears to be smaller than has been recently suggested by Kronfeld and Ryan, and Yamada. We emphasize, however, that as in other lattice computations to date, the lattice $u,d$ quark masses are not very light and chiral log effects may not be fully under control.Comment: Revised version includes an attempt to estimate the effects of chiral logarithms at small quark mass; central values are unchanged but one more systematic error has been added. Sections III E and V D are completely new; some changes for clarity have also been made elsewhere. 82 pages; 32 figure

Model-based analyses: Promises, pitfalls, and example applications to the study of cognitive control

We discuss a recent approach to investigating cognitive control, which has the potential to deal with some of the challenges inherent in this endeavour. In a model-based approach, the researcher defines a formal, computational model that performs the task at hand and whose performance matches that of a research participant. The internal variables in such a model might then be taken as proxies for latent variables computed in the brain. We discuss the potential advantages of such an approach for the study of the neural underpinnings of cognitive control and its pitfalls, and we make explicit the assumptions underlying the interpretation of data obtained using this approach

Impact of Chlamydia trachomatis in the reproductive setting: British Fertility Society Guidelines for practice

Chlamydia trachomatis infection of the genital tract is the most common sexually transmitted infection and has a world-wide distribution. The consequences of infection have an adverse effect on the reproductive health of women and are a common cause of infertility. Recent evidence also suggests an adverse effect on male reproduction. There is a need to standardise the approach in managing the impact of C. trachomatis infection on reproductive health. We have surveyed current UK practice towards screening and management of Chlamydia infections in the fertility setting. We found that at least 90% of clinicians surveyed offered screening. The literature on this topic was examined and revealed a paucity of solid evidence for estimating the risks of long-term reproductive sequelae following lower genital tract infection with C. trachomatis. The mechanism for the damage that occurs after Chlamydial infections is uncertain. However, instrumentation of the uterus in women with C. trachomatis infection is associated with a high risk of pelvic inflammatory disease, which can be prevented by appropriate antibiotic treatment and may prevent infected women from being at increased risk of the adverse sequelae, such as ectopic pregnancy and tubal factor infertility. Recommendations for practice have been proposed and the need for further studies is identified

Analysis of shared heritability in common disorders of the brain

ience, this issue p. eaap8757 Structured Abstract INTRODUCTION Brain disorders may exhibit shared symptoms and substantial epidemiological comorbidity, inciting debate about their etiologic overlap. However, detailed study of phenotypes with different ages of onset, severity, and presentation poses a considerable challenge. Recently developed heritability methods allow us to accurately measure correlation of genome-wide common variant risk between two phenotypes from pools of different individuals and assess how connected they, or at least their genetic risks, are on the genomic level. We used genome-wide association data for 265,218 patients and 784,643 control participants, as well as 17 phenotypes from a total of 1,191,588 individuals, to quantify the degree of overlap for genetic risk factors of 25 common brain disorders. RATIONALE Over the past century, the classification of brain disorders has evolved to reflect the medical and scientific communities' assessments of the presumed root causes of clinical phenomena such as behavioral change, loss of motor function, or alterations of consciousness. Directly observable phenomena (such as the presence of emboli, protein tangles, or unusual electrical activity patterns) generally define and separate neurological disorders from psychiatric disorders. Understanding the genetic underpinnings and categorical distinctions for brain disorders and related phenotypes may inform the search for their biological mechanisms. RESULTS Common variant risk for psychiatric disorders was shown to correlate significantly, especially among attention deficit hyperactivity disorder (ADHD), bipolar disorder, major depressive disorder (MDD), and schizophrenia. By contrast, neurological disorders appear more distinct from one another and from the psychiatric disorders, except for migraine, which was significantly correlated to ADHD, MDD, and Tourette syndrome. We demonstrate that, in the general population, the personality trait neuroticism is significantly correlated with almost every psychiatric disorder and migraine. We also identify significant genetic sharing between disorders and early life cognitive measures (e.g., years of education and college attainment) in the general population, demonstrating positive correlation with several psychiatric disorders (e.g., anorexia nervosa and bipolar disorder) and negative correlation with several neurological phenotypes (e.g., Alzheimer's disease and ischemic stroke), even though the latter are considered to result from specific processes that occur later in life. Extensive simulations were also performed to inform how statistical power, diagnostic misclassification, and phenotypic heterogeneity influence genetic correlations. CONCLUSION The high degree of genetic correlation among many of the psychiatric disorders adds further evidence that their current clinical boundaries do not reflect distinct underlying pathogenic processes, at least on the genetic level. This suggests a deeply interconnected nature for psychiatric disorders, in contrast to neurological disorders, and underscores the need to refine psychiatric diagnostics. Genetically informed analyses may provide important "scaffolding" to support such restructuring of psychiatric nosology, which likely requires incorporating many levels of information. By contrast, we find limited evidence for widespread common genetic risk sharing among neurological disorders or across neurological and psychiatric disorders. We show that both psychiatric and neurological disorders have robust correlations with cognitive and personality measures. Further study is needed to evaluate whether overlapping genetic contributions to psychiatric pathology may influence treatment choices. Ultimately, such developments may pave the way toward reduced heterogeneity and improved diagnosis and treatment of psychiatric disorders