Random neighbor sandpile model with constrained total energy

We propose as energy-constrained sandpile model with random neighbors. The critical behavior of the model is in the same universality class as the mean-field self-organized criticality sandpile. The critical energy E-c depends on the number of neighbors n of each site, but the various exponents do not. For n = 6, we got that E-c = 0.4545; and a self-similar structure of the energy distribution function with five major peaks is also observed. This is a natural result of system dynamics and the way the system is disturbed.

Mechanistic Study of 1,3-Butadiene Formation in Acetylene Hydrogenation over the Pd-Based Catalysts Using Density Functional Calculations

Green oil, which leads to the deactivation of the catalysts used for the selective hydrogenation of acetylene, has long been observed but its formation mechanism is not fully understood. In this work, the formation of 1,3-butadiene, known to be the precursor of green oil, on both Pd(111) and Pd(211) surfaces is examined using density functional theory calculations. The pathways containing C-2 + C-2 coupling reactions as well as the corresponding hydrogenation reactions are studied in detail. Three pathways for 1,3-butadiene production, namely coupling plus hydrogenation and further hydrogenation, hydrogenation plus coupling plus hydrogenation, and a two step hydrogenation followed by coupling, are determined. By comparing the effective barriers, we identify the favored pathway on both surfaces. A general understanding toward the deactivation process of the industrial catalysts is also provided. In addition, the effects of the formation of subsurface carbon atoms as well as the Ag alloying on the 1,3-butadiene formation on Pd-based catalysts are also investigated and compared with experimental results.

GRADIENT CORRECTIONS IN DENSITY-FUNCTIONAL THEORY CALCULATIONS FOR SURFACES - CO ON PD(110)

Ab initio total energy calculations have been performed for CO chemisorption on Pd(110). Local density approximation (LDA) calculations yield chemisorption energies which are significantly higher than experimental values but inclusion of the generalised gradient approximation (GGA) gives better agreement. In general, sites with higher coordination of the adsorbate to surface atoms lead to a larger degree of overbinding with LDA, and give larger corrections with GGA. The reason is discussed using a first-order perturbation approximation. It is concluded that this may be a general failure of LDA for chemisorption energy calculations. This conclusion may be extended to many surface calculations, such as potential energy surfaces for diffusion.

Reduced local energy calculations on X¹Sigmaâ ½gHâ and 1¹S He /|nGerald F. Thomas. -- 260 St. Catharines [Ont.] : Dept. of Chemistry, Brock University,

The one-electron reduced local energy function, t ~ , is introduced and has the property < tL)=(~>. It is suggested that the accuracy of SL reflects the local accuracy of an approximate wavefunction. We establish that <~~>~ <~2,> and present a bound formula, E~ , which is such that where Ew is Weinstein's lower bound formula to the ground state. The nature of the bound is not guaranteed but for sufficiently accurate wavefunctions it will yield a lower bound. ,-+ 1'S I I Applications to X LW Hz. and ne are presented.

On the total energy of two-electron atoms

Using the Multi-Configuration Dirac-Fock (MCDF) method we calculate with 9 configuration state functions the correlation energy as well as the total energy of the lowest J = 0 ground state of all two-electron systems from H- to Thorium (Z = 90). A comparison with experimental data, which are available only in the low Z region, shows a very good agreement.

Associations between FTO genotype and total energy and macronutrients intake: a systematic review and meta-analysis

Risk variants of the fat-mass and obesity-associated (FTO) gene have been associated with increased obesity. However, the evidence for associations between FTO genotype and macronutrients intake has not been reviewed systematically. Our aim was to evaluate potential associations between FTO genotype and intakes of total energy, fat, carbohydrate and protein. We undertook a systematic literature search in Medline, Scopus, EMBASE and Cochrane of associations between macronutrients intake and FTO genotype in adults. Beta coefficients and confidence intervals were used for per-allele comparisons. Random-effects models assessed the pooled effect sizes. We identified 56 eligible studies reporting on 213 173 adults. For each copy of the FTO risk allele, individuals reported 6.46 kcal/day (95% CI: 10.76, 2.16) lower total energy intake (P=0.003). Total fat (P=0.028) and protein (P=0.006), but not carbohydrate intakes, were higher in those carrying the FTO risk allele. After adjustment for body weight, total energy intakes remained significantly lower in individuals with the FTO risk genotype (P=0.028). The FTO risk allele is associated with a lower reported total energy intake and with altered patterns of macronutrients intake. Although significant, these differences are small and further research is needed to determine whether the associations are independent of dietary misreporting.

Free massive particles with total energy E

We analyze free elementary particles with a rest mass m and total energy E

Total energy value and percentage contribuition of calories from macronutrients in the diet of elderly individuals from Fortaleza, state of Ceara, Brazil

Objective: Describe the total energy value and percentage contribution of calories from macronutrients in the diet of elderly individuals living in Fortaleza/CE. Methods: This is a population-based, cross-sectional domiciliary study, which included 458 elderly individuals (66.6% women). The variables evaluated were total energy value (TEV) and the percentage contribution of calories from proteins, carbohydrates, and lipids. The results are shown as mean, standard deviation, and percentile distribution (P5, P10, P25, P50, P75, P90, P95). The Student's t-test and analysis of variance (one-way ANOVA) with LSD post-hoc tests were used to determine the statistical significance of means between two groups and among three or more groups, respectively. Results: When comparing the mean values of TEV among categories of socioeconomic and demographic variables, statistically significant differences were found between women for ethnicity, years of schooling and socioeconomic level. Among men, differences were found for years of schooling and socioeconomic level. The mean energy value of men's diet was significantly higher than that of women (1475.8 kcal and 1236.4 kcal, respectively). The mean values of calorie percentage contribution from proteins, carbohydrates, and lipids were similar between men and women. Conclusion: The elderly of this study showed significant differences in mean values of TEV between sexes and between the categories years of schooling and socioeconomic level. Women also showed significant differences between the ethnic categories. The mean relative contribution of macronutrients in TEV was similar between genders and age groups.

The Assessment of Total Energy Expenditure During a 14-day 'In-Season' Period of Professional Rugby League Players Using the Doubly Labelled Water Method

Peer reviewed

Molecular dynamics and free-energy calculations applied to affinity maturation in antibody 48G7

We investigated the relative free energies of hapten binding to the germ line and mature forms of the 48G7 antibody Fab fragments by applying a continuum model to structures sampled from molecular dynamics simulations in explicit solvent. Reasonable absolute and very good relative free energies were obtained. As a result of nine somatic mutations that do not contact the hapten, the affinity-matured antibody binds the hapten >104 tighter than the germ line antibody. Energetic analysis reveals that van der Waals interactions and nonpolar contributions to solvation are similar and drive the formations of both the germ line and mature antibody–hapten complexes. Affinity maturation of the 48G7 antibody therefore appears to occur through reorganization of the combining site geometry in a manner that optimizes the balance of gaining favorable electrostatic interactions with the hapten and losing those with solvent during the binding process. As reflected by lower rms fluctuations in the antibody–hapten complex, the mature complex undergoes more restricted fluctuations than the germ line complex. The dramatically increased affinity of the 48G7 antibody over its germ line precursor is thus made possible by electrostatic optimization.

Effects of internal gain assumptions in building energy calculations /

The utilization of direct solar gains in buildings can be affected by operating profiles, such as schedules for internal gains, thermostat controls, and ventilation rates. Building energy analysis methods use various assumptions about these profiles. This paper describes the effects of typical internal gain assumptions in energy calculations. The results of this study indicate that calculations of annual heating and cooling loads are sensitive to internal gains, but in most cases are relatively insensitive to hourly variation in internal gains.

Design and installation, total energy plant-central equipment building, Summit Plaza Apartments : "Operation Breakthrough site", Jersey City, New Jersey /

"Previous edition current."

Toward the atomistic simulation of T cell epitopes automated construction of MHC:peptide structures for free energy calculations

Epitopes mediated by T cells lie at the heart of the adaptive immune response and form the essential nucleus of anti-tumour peptide or epitope-based vaccines. Antigenic T cell epitopes are mediated by major histocompatibility complex (MHC) molecules, which present them to T cell receptors. Calculating the affinity between a given MHC molecule and an antigenic peptide using experimental approaches is both difficult and time consuming, thus various computational methods have been developed for this purpose. A server has been developed to allow a structural approach to the problem by generating specific MHC:peptide complex structures and providing configuration files to run molecular modelling simulations upon them. A system has been produced which allows the automated construction of MHC:peptide structure files and the corresponding configuration files required to execute a molecular dynamics simulation using NAMD. The system has been made available through a web-based front end and stand-alone scripts. Previous attempts at structural prediction of MHC:peptide affinity have been limited due to the paucity of structures and the computational expense in running large scale molecular dynamics simulations. The MHCsim server (http://igrid-ext.cryst.bbk.ac.uk/MHCsim) allows the user to rapidly generate any desired MHC:peptide complex and will facilitate molecular modelling simulation of MHC complexes on an unprecedented scale.

The use of an energy analyser for the measurement of the total energy distribution of field-emitted electrons from tungsten

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