Phonon spectra and thermodynamic properties of rare gas solids based on empirical and semi-empirical (ab initio) two-body potentials : a comparative study /

We study the phonon dispersion, cohesive and thermal properties of raxe gas solids Ne, Ar, Kr, and Xe, using a variety of potentials obtained from different approaches; such as, fitting to crystal properties, purely ab initio calculations for molecules and dimers or ab initio calculations for solid crystalline phase, a combination of ab initio calculations and fitting to either gas phase data or sohd state properties. We explore whether potentials derived with a certain approaxih have any obvious benefit over the others in reproducing the solid state properties. In particular, we study phonon dispersion, isothermal ajid adiabatic bulk moduli, thermal expansion, and elastic (shear) constants as a function of temperatiue. Anharmonic effects on thermal expansion, specific heat, and bulk moduli have been studied using A^ perturbation theory in the high temperature limit using the neaxest-neighbor central force (nncf) model as developed by Shukla and MacDonald [4]. In our study, we find that potentials based on fitting to the crystal properties have some advantage, particularly for Kr and Xe, in terms of reproducing the thermodynamic properties over an extended range of temperatiures, but agreement with the phonon frequencies with the measured values is not guaranteed. For the lighter element Ne, the LJ potential which is based on fitting to the gas phase data produces best results for the thermodynamic properties; however, the Eggenberger potential for Ne, where the potential is based on combining ab initio quantum chemical calculations and molecular dynamics simulations, produces results that have better agreement with the measured dispersion, and elastic (shear) values. For At, the Morse-type potential, which is based on M0ller-Plesset perturbation theory to fourth order (MP4) ab initio calculations, yields the best results for the thermodynamic properties, elastic (shear) constants, and the phonon dispersion curves.

Individual difference factors and men's attraction to female body features /

Existing research on attraction to body features has suggested that men show general preferences for women with lower waist-to-hip ratios (WHR), larger breasts, and slender body weights. The present study intended to expand on this research by investigating several individual difference factors and their potential contribution to variation in what men find attractive in female body features. Two hundred and seventy-three men were assessed for sex-role identity, 2D:4D digit ratios (a possible marker of prenatal exposure to androgens, and thus masculinization), physical attractiveness, early sexual experiences (as indices of early sexual conditioning), and early family attitudes toward body features, as well as their current preferences for WHR, breast size, weight, and height in women. For WHR, as predicted, physical attractiveness, early sexual experiences, and lower (more masculine) right-hand 2D:4D ratios significantly predicted current preferences for more feminine (lower) WHR. Early sexual experiences significantly predicted later preferences for breast size; in addition, more masculine occupational preferences and lower (more masculine) left-hand 2D:4D ratios predicted preferences for larger breasts. Participants' height, education level, Unmitigated Agency (masculinity) scores, and early sexual experiences significantly predicted current preferences for height. Finally, early sexual experiences significantly predicted current preferences for weight. The results suggest that variation in preferences for women's bodily features can be uniquely accounted for by a number of individual difference factors. Strengths and weaknesses of the study, along with implications for future research, are discussed.

The association between body composition and arterial stiffness in peri-pubescent children

The objective of this study was to examine the association between body composition and arterial stiffuess in peri-pubescent boys and girls. Differences in arterial distensibility were measured in 68 children (45 normal weight, 12 overweight, and 11 obese) between the ages of9 to 12 years. Weight classification was based on age and gender-specific body mass index cut-offs, while pubertal maturation was self-reported using Tanner staging. Distensibility was determined using two-dimensional, B-Mode echo Doppler ultrasound to measure changes at the right common carotid artery (CCA) diameter changes, while carotid pulse pressure (cPP) was measured at the left CCA by applanation tonometry. One-way ANOV A analysis revealed significant differences (p<0.001) in all anthropometric measures between the normal weight and overweight children, as well as the normal weight and obese children. Body stature was only higher in obese children compared to normal weight children (p<0.01). No significant differences were found between groups regarding age or Tanner stage. Common carotid artery distensibility showed a significant difference (p<0.01) between normal weight children (0.008 ± 0.002 mmHg-1 ) compared to obese children (0.005 ± 0.002 mmHg-1 ), with a borderline significant difference between the normal and overweight subjects (p=0.06). There was no significant effect for gender between males and females across all independent variables. The strongest determinants of distensibility in children were cPP (r= -0.52, p

Localization and functional characterization of iridoid biosynthetic genes in Catharanthus roseus /

Catharanthus roseus is the sole biological source of the medicinal compounds vinblastine and vincristine. These chemotherapeutic compounds are produced in the aerial organs of the plant, however they accumulate in small amounts constituting only about 0.0002% of the fresh weight of the leaf. Their limited biological supply and high economical value makes its biosynthesis important to study. Vinblastine and vincristine are dimeric monoterpene indole alkaloids, which consists of two monomers vindoline and catharanthine. The monoterpene indole alkaloids (MIA's) contain a monoterpene moiety which is derived from the iridoid secologanin and an indole moiety tryptamine derived from the amino acid tryptophan. The biosynthesis of the monoterpene indole alkaloids has been localized to at least three cell types namely, the epidermis, the laticifer and the internal phloem assisted parenchyma. Carborundum abrasion (CA) technique was developed to selectively harvest epidermis enriched plant material. This technique can be used to harvest metabolites, protein or RNA. Sequencing of an expressed sequence tagged (EST) library from epidermis enriched mRNA demonstrated that this cell type is active in synthesizing a variety of secondary metabolites namely, flavonoids, lipids, triterpenes and monoterpene indole alkaloids. Virtually all of the known genes involved in monterpene indole alkaloid biosynthesis were sequenced from this library.This EST library is a source for many candidate genes involved in MIA biosynthesis. A contig derived from 12 EST's had high similarity (E'^') to a salicylic acid methyltransferase. Cloning and functional characterization of this gene revealed that it was the carboxyl methyltransferase imethyltransferase (LAMT). In planta characterization of LAMT revealed that it has a 10- fold enrichment in the leaf epidermis as compared to the whole leaf specific activity. Characterization of the recombinant enzyme revealed that vLAMT has a narrow substate specificity as it only accepts loganic acid (100%) and secologanic acid (10%) as substrates. rLAMT has a high Km value for its substrate loganic acid (14.76 mM) and shows strong product inhibition for loganin (Kj 215 |iM). The strong product inhibition and low affinity for its substrate may suggest why the iridoid moiety is the limiting factor in monoterpene indole alkaloid biosynthesis. Metabolite profiling of C. roseus organs shows that secologanin accumulates within these organs and constitutues 0.07- 0.45% of the fresh weight; however loganin does not accumulate within these organs suggesting that the product inhibition of loganin with LAMT is not physiologically relevant. The limiting factor to iridoid and MIA biosynthesis seems to be related to the spatial separation of secologanin and the MIA pathway, although secologanin is synthesized in the epidermis, only 2-5% of the total secologanin is found in the epidermis while the remaining secologanin is found within the leaf body inaccessable to alkaloid biosynthesis. These studies emphasize the biochemical specialization of the epidermis for the production of secondary metabolites. The epidermal cells synthesize metabolites that are sequestered within the plant and metabolites that are secreted to the leaf surface. The secreted metabolites comprise the epidermome, a layer separating the plant from its environment.

Investigating the association between motor proficiency and body satisfaction in grade 5 children

The inverse relationships between motor proficiency and overweight, and between overweight and body satisfaction have been well documented. However, the association between motor proficiency and body satisfaction has been largely neglected in the literature. Knowledge of the influence that low motor proficiency may have on body satisfaction is essential if the full burden that those children with poor motor abilities face is to be fully recognized, as low body satisfaction has been linked to an increased risk for low self-esteem, depression, and disordered eating. The cohort investigated in this report included 1907 (971 males, 936 female) Grade 5 students from the Physical Health Activity Study Team (PHAST) project in the Niagara Region of Southern Ontario. Children were grouped as overweight or healthy weight (using BMI cut offs for age and gender), and as low motor proficiency or normal motor proficiency (cut-off set at lowest 10% Bruininks Oseretsky Test of Motor Proficiency-short form (BOTMPsf). It was apparent from analyses of variance (ANOVAs) by gender that boys demonstrated significantly higher motor proficiency scores. As a result separate multiple logistic regressions by gender were used to determine the relationship between body satisfaction, BMI, and motor proficiency. There was a significant relationship between BMI and body satisfaction for both genders (p<0.01) and for males a significant relationship between motor proficiency and body satisfaction (p<0.03). Overweight females were less likely to be satisfied with their bodies with an odds ratio (OR) of 0.33 (CI: 0.23-0.47). The same trend was found in overweight males (OR: 0.42, CI: 0.29-0.59). Males with low motor proficiency were significantly less satisfied with their bodies (OR: 0.53, CI: 0.29-0.97). Males with poor motor proficiency were at greater risk for low body satisfaction regardless of their overweight status. Overweight is known to be prevalent among children with low motor proficiency and, these results indicate that low body satisfaction is also a significant concern. These findings confirm that attention needs to be paid to perceptions of body satisfaction among children with low motor proficiency. This is particularly true for boys, as their bodies may fail them in two common societal expectations, shape and skill and for whom their risk of low body satisfaction is heightened by their poor motor proficiency.

Social comparison and body image in non or infrequent exercisers and exercisers

Body image refers to an individual's internal representation ofhis/her outer self (Cash, 1994; Thompson, Heinberg, Altabe, & Tantleff-Dunn, 1999). It is a multidimensional construct which includes an individual's attitudes towards hislher own physical characteristics (Bane & McAuley, 1998; Cash, 1994; Cash, 2004; Davison & McCabe, 2005; Muth & Cash, 1997; Sabiston, Crocker, & Munroe-Chandler, 2005). Social comparison is the process of thinking about the self in relation to others in order to determine if one's opinions and abilities are adequate and to assess one's social status (Festinger, 1954; Wood, 1996). Research investigating the role of social comparisons on body image has provided some information on the types and nature of the comparisons that are made. The act of making social comparisons may have a negative impact on body image (van den Berg et ai., 2007). Although exercise may improve body image, the impact of social comparisons in exercise settings may be less positive, and there may be differences in the social comparison tendencies between non or infrequent exercisers and exercisers. The present study examined the nature of social comparisons that female collegeaged non or infrequent exercisers and exercisers made with respect to their bodies, and the relationship of these social comparisons to body image attitudes. Specifically, the frequency and direction of comparisons on specific tal-gets and body dimensions were examined in both non or infrequent exercisers and exercisers. Finally, the relationship between body-image attitudes and the frequency and direction with which body-related social comparisons were made for non or infrequent exercisers and exercisers were examined. One hundred and fifty-two participants completed the study (n = 70 non or ill infrequent exercisers; n = 82 exercisers). Participants completed measures of social physique anxiety (SPA), body dissatisfaction, body esteem, body image cognitions, leisure time physical activity, and social comparisons. Results suggested that both groups (non or infrequent exercisers and exercisers) generally made social comparisons and most frequently made comparisons with same-sex friends, and least frequently with same-sex parents. Also, both groups made more appearance-related comparisons than non-appearance-related comparisons. Further, both groups made more negative comparisons with almost all targets. However, non or infrequent exercisers generally made more negative comparisons on all body dimensions, while exercisers made negative comparisons only on weight and body shape dimensions. MANOV As were conducted to examine if any differences on social comparisons between the two groups existed. Results of the MANOVAs indicated that frequency of comparisons with targets, the frequency of comparisons on body dimensions, and direction of comparisons with targets did not differ based on exercise status. However, the direction of comparison of specific body dimensions revealed a significant (F (7, 144) = 3.26,p < .05; 1]2 = .132) difference based on exercise status. Follow-up ANOVAs showed significant differences on five variables: physical attractiveness (F (1, 150) = 6.33,p < .05; 1]2 = .041); fitness (F(l, 150) = 11.89,p < .05; 1]2 = .073); co-ordination (F(I, 150) = 5.61,p < .05; 1]2 = .036); strength (F(I, dO) = 12.83,p < .05; 1]2 = .079); muscle mass or tone (F(l, 150) = 17.34,p < .05; 1]2 = 1.04), with exercisers making more positive comparisons than non or infrequent exercisers. The results from the regression analyses for non or infrequent exercisers showed appearance orientation was a significant predictor of the frequency of social comparisons N (B = .429, SEB = .154, /3 = .312,p < .01). Also, trait body image measures accounted for significant variance in the direction of social comparisons (F(9, 57) = 13.43,p < .001, R2adj = .68). Specifically, SPA (B = -.583, SEB = .186, /3 = -.446,p < .01) and body esteem-weight concerns (B = .522, SEB = .207, /3 = .432,p < .01) were significant predictors of the direction of comparisons. For exercisers, regressions revealed that specific trait measures of body image significantly predicted the frequency of comparisons (F(9, 71) = 8.67,p < .001, R2adj = .463). Specifically, SPA (B = .508, SEB = .147, /3 = .497,p < .01) and appearance orientation (B = .457, SEB = .134, /3 = .335,p < .01) were significant predictors of the frequency of social comparisons. Lastly, for exercisers, the results for the regression of body image measures on the direction of social comparisons were also significant (F(9, 70) = 14.65,p < .001, R2adj = .609) with body dissatisfaction (B = .368, SEB = .143, /3 = .362,p < .05), appearan.ce orientation (B = .256, SEB = .123, /3 = .175,p < .05), and fitness orientation (B = .423, SEB = .194, /3 = .266,p < .05) significant predictors of the direction of social comparison. The results indicated that young women made frequent social comparisons regardless of exercise status. However, exercisers m,a de more positive comparisons on all the body dimensions than non or infrequent exercisers. Also, certain trait body image measures may be good predictors of one's body comp~son tendencies. However, the measures which predict comparison tendencies may be different for non or infrequent exercisers and exercisers. Future research should examine the effects of social comparisons in different populations (i.e., males, the obese, older adults, etc.). Implications for practice and research were discussed.

The Relationship between Participation in an Exercise Program and Body Image in Post-Menopausal Women Self-Reporting Osteoporosis

The current study investigated body image differences in post-menopausal women who self-reported having (SRO) or not having (SRN) osteoporosis and the impact of a 16-week exercise program on body image in these groups. Participants completed a measure of body image, and were randomly assigned to a 16-week exercise program or control group, stratified by self-reported osteoporosis status. After 16 weeks, they completed the same body image measure. There were no differences in body image between the two osteoporosis groups. The exercise intervention had a positive impact on body image for both the SRO and SRN groups. The exercise groups showed increases in fitness and health orientation and body areas satisfaction from baseline to 16-weeks, while the non-exercise group showed decreases in appearance and health evaluation, health orientation and body areas satisfaction. The results suggest an exercise program for post-menopausal women can lead to improvements in body image, regardless of osteoporosis status.

The effect of acute exercise type on body image attitudes

The current study examined the effect of two types of acute exercise (resistance and mind-body yoga) on state body image attitudes, to see which, was most effective at reducing body image concerns. I t was hypothesized that both types of exercise would lead to improvements in body image, with yoga showing the biggest benefits. Collegeaged female non/infrequent exercisers (n = 40) completed state measures of body satisfaction, social physique anxiety (SPA), and appearance orientation prior to and following participation in a single yoga and resistance class. Participation in the yoga class was associated with decreases in SPA and increases in body satisfaction. However, participation in the resistance class was associated with no changes in any of the study variables. These findings indicate participation in a single yoga class may have positive effects on body image attitudes, which may encourage non-exercisers to become more active.

The influence of emotional body posture on adults' and 8-year-olds' perception facial expressions

The present set of experiments was designed to investigate the development of children's sensitivity of facial expressions observed within emotional contexts. Past research investigating both adults' and children's perception of facial expressions has been limited primarily to the presentation of isolated faces. During daily social interactions, however, facial expressions are encountered within contexts conveying emotions (e.g., background scenes, body postures, gestures). Recently, research has shown that adults' perception of facial expressions is influenced by these contexts. When emotional faces are shown in incongruent contexts (e.g., when an angry face is presented in a context depicting fear) adults' accuracy decreases and their reaction times increase (e.g., Meeren et a1. 2005). To examine the influence of emotional body postures on children's perception of facial expressions, in each of the experiments in the current study adults and 8-year-old children made two-alternative forced choice decisions about facial expressions presented in congruent (e.g., a face displayed sadness on a body displaying sadness) and incongruent (e.g., a face displaying fear on a body displaying sadness) contexts. Consistent with previous studies, a congruency effect (better performance on congruent than incongruent trials) was found for both adults and 8-year-olds when the emotions displayed by the face and body were similar to each other (e.g., fear and sad, Experiment l a ) ; the influence of context was greater for 8-year-olds than adults for these similar expressions. To further investigate why the congruency effect was larger for children than adults in Experiment 1 a, Experiment 1 b was conducted to examine if increased task difficulty would increase the magnitude of adults' congruency effects. Adults were presented with subtle facial and despite successfully increasing task difficulty the magnitude of the. congruency effect did not increase suggesting that the difference between children's and adults' congruency effects in Experiment l a cannot be explained by 8-year-olds finding the task difficult. In contrast, congruency effects were not found when the expressions displayed by the face and body were dissimilar (e.g., sad and happy, see Experiment 2). The results of the current set of studies are examined with respect to the Dimensional theory and the Emotional Seed model and the developmental timeline of children's sensitivity to facial expressions. A secondary aim of the series of studies was to examine one possible mechanism underlying congruency effe cts-holistic processing. To examine the influence of holistic processing, participants completed both aligned trials and misaligned trials in which the faces were detached from the body (designed to disrupt holistic processing). Based on the principles of holistic face processing we predicted that participants would benefit from misalignment of the face and body stimuli on incongruent trials but not on congruent trials. Collectively, our results provide some evidence that both adults and children may process emotional faces and bodies holistically. Consistent with the pattern of results for congruency effects, the magnitude of the effect of misalignment varied with the similarity between emotions. Future research is required to further investigate whether or not facial expressions and emotions conveyed by the body are perceived holistically.

The Effects of Body Posture on Emotion Perception: A Developmental and Theoretical Analysis

Previously, studies investigating emotional face perception - regardless of whether they involved adults or children - presented participants with static photos of faces in isolation. In the natural world, faces are rarely encountered in isolation. In the few studies that have presented faces in context, the perception of emotional facial expressions is altered when paired with an incongruent context. For both adults and 8- year-old children, reaction times increase and accuracy decreases when facial expressions are presented in an incongruent context depicting a similar emotion (e.g., sad face on a fear body) compared to when presented in a congruent context (e.g., sad face on a sad body; Meeren, van Heijnsbergen, & de Gelder, 2005; Mondloch, 2012). This effect is called a congruency effect and does not exist for dissimilar emotions (e.g., happy and sad; Mondloch, 2012). Two models characterize similarity between emotional expressions differently; the emotional seed model bases similarity on physical features, whereas the dimensional model bases similarity on underlying dimensions of valence an . arousal. Study 1 investigated the emergence of an adult-like pattern of congruency effects in pre-school aged children. Using a child-friendly sorting task, we identified the youngest age at which children could accurately sort isolated facial expressions and body postures and then measured whether an incongruent context disrupted the perception of emotional facial expressions. Six-year-old children showed congruency effects for sad/fear but 4-year-old children did not for sad/happy. This pattern of congruency effects is consistent with both models and indicates that an adult-like pattern exists at the youngest age children can reliably sort emotional expressions in isolation. In Study 2, we compared the two models to determine their predictive abilities. The two models make different predictions about the size of congruency effects for three emotions: sad, anger, and fear. The emotional seed model predicts larger congruency effects when sad is paired with either anger or fear compared to when anger and fear are paired with each other. The dimensional model predicts larger congruency effects when anger and fear are paired together compared to when either is paired with sad. In both a speeded and unspeeded task the results failed to support either model, but the pattern of results indicated fearful bodies have a special effect. Fearful bodies reduced accuracy, increased reaction times more than any other posture, and shifted the pattern of errors. To determine whether the results were specific to bodies, we ran the reverse task to determine if faces could disrupt the perception of body postures. This experiment did not produce congruency effects, meaning faces do not influence the perception of body postures. In the final experiment, participants performed a flanker task to determine whether the effect of fearful bodies was specific to faces or whether fearful bodies would also produce a larger effect in an unrelated task in which faces were absent. Reaction times did not differ across trials, meaning fearful bodies' large effect is specific to situations with faces. Collectively, these studies provide novel insights, both developmentally and theoretically, into how emotional faces are perceived in context.

Asymmetries of Influence: Differential Effects of Body Postures on Perceptions of Emotional Facial Expressions

The accuracy and speed with which emotional facial expressions are identified is influenced by body postures. Two influential models predict that these congruency effects will be largest when the emotion displayed in the face is similar to that displayed in the body: the emotional seed model and the dimensional model. These models differ in whether similarity is based on physical characteristics or underlying dimensions of valence and arousal. Using a 3- alternative forced-choice task in which stimuli were presented briefly (Exp 1a) or for an unlimited time (Exp 1b) we provide evidence that congruency effects are more complex than either model predicts; the effects are asymmetrical and cannot be accounted for by similarity alone. Fearful postures are especially influential when paired with facial expressions, but not when presented in a flanker task (Exp 2). We suggest refinements to each model that may account for our results and suggest that additional studies be conducted prior to drawing strong theoretical conclusions.

Effect of increased milk intake combined with endurance exercise training on body composition, blood-lipids and inflammatory markers in overweight young males

Consuming low-fat milk (LFM) after resistance training leads to improvements in body composition. Habitual aerobic exercise and dairy intake are relatively easy lifestyle modifications that could benefit a population at risk for becoming obese. Thus, the purpose of this study was to investigate combining increased LFM intake with endurance exercise on body composition, blood-lipid profile and metabolic markers. 40 young males were randomized into four groups: one ingesting 750mL LFM immediately post-exercise, the other 6hrs post-exercise; and two isocaloric carbohydrate groups ingesting at the two different times. Participants completed a 12 week endurance-training program (cycling 1 hour/day at ~60%VO2peak, 5 days/week). 23 participants completed the study. Increases in lean mass (p < 0.05), and decreases in anti-inflammatory marker adiponectin (p < 0.05) were seen in all groups. No other significant changes were observed. Future analyses should focus on longer duration exercise and include a larger sample.

Phonon spectra and temperature variation of thermodynamic properties of fcc metals via Finnis-Sinclair type many body potentials: Sutton-Chen and improved Sutton-Chen models

Volume(density)-independent pair-potentials cannot describe metallic cohesion adequately as the presence of the free electron gas renders the total energy strongly dependent on the electron density. The embedded atom method (EAM) addresses this issue by replacing part of the total energy with an explicitly density-dependent term called the embedding function. Finnis and Sinclair proposed a model where the embedding function is taken to be proportional to the square root of the electron density. Models of this type are known as Finnis-Sinclair many body potentials. In this work we study a particular parametrization of the Finnis-Sinclair type potential, called the "Sutton-Chen" model, and a later version, called the "Quantum Sutton-Chen" model, to study the phonon spectra and the temperature variation thermodynamic properties of fcc metals. Both models give poor results for thermal expansion, which can be traced to rapid softening of transverse phonon frequencies with increasing lattice parameter. We identify the power law decay of the electron density with distance assumed by the model as the main cause of this behaviour and show that an exponentially decaying form of charge density improves the results significantly. Results for Sutton-Chen and our improved version of Sutton-Chen models are compared for four fcc metals: Cu, Ag, Au and Pt. The calculated properties are the phonon spectra, thermal expansion coefficient, isobaric heat capacity, adiabatic and isothermal bulk moduli, atomic root-mean-square displacement and Gr\"{u}neisen parameter. For the sake of comparison we have also considered two other models where the distance-dependence of the charge density is an exponential multiplied by polynomials. None of these models exhibits the instability against thermal expansion (premature melting) as shown by the Sutton-Chen model. We also present results obtained via pure pair potential models, in order to identify advantages and disadvantages of methods used to obtain the parameters of these potentials.