Taming the rugged landscape: production, reordering, and stabilization of selected cluster inherent structures in the X_(13-n)Y_n system

We present studies of the potential energy landscape of selected binary Lennard-Jones thirteen atom clusters. The effect of adding selected impurity atoms to a homogeneous cluster is explored. We analyze the energy landscapes of the studied systems using disconnectivity graphs. The required inherent structures and transition states for the construction of disconnectivity graphs are found by combination of conjugate gradient and eigenvector-following methods. We show that it is possible to controllably induce new structures as well as reorder and stabilize existing structures that are characteristic of higher-lying minima. Moreover, it is shown that the selected structures can have experimentally relevant lifetimes.Comment: 12 pages, 14 figures, submitted to J. Chem. Phys. Reasons for replacing a paper: figures 2, 3, 7 and 11 did not show up correctl

Energy estimators for random series path-integral methods

We perform a thorough analysis on the choice of estimators for random series path integral methods. In particular, we show that both the thermodynamic (T-method) and the direct (H-method) energy estimators have finite variances and are straightforward to implement. It is demonstrated that the agreement between the T-method and the H-method estimators provides an important consistency check on the quality of the path integral simulations. We illustrate the behavior of the various estimators by computing the total, kinetic, and potential energies of a molecular hydrogen cluster using three different path integral techniques. Statistical tests are employed to validate the sampling strategy adopted as well as to measure the performance of the parallel random number generator utilized in the Monte Carlo simulation. Some issues raised by previous simulations of the hydrogen cluster are clarified.Comment: 15 pages, 1 figure, 3 table

Heat capacity estimators for random series path-integral methods by finite-difference schemes

Previous heat capacity estimators used in path integral simulations either have large variances that grow to infinity with the number of path variables or require the evaluation of first and second order derivatives of the potential. In the present paper, we show that the evaluation of the total energy by the T-method estimator and of the heat capacity by the TT-method estimator can be implemented by a finite difference scheme in a stable fashion. As such, the variances of the resulting estimators are finite and the evaluation of the estimators requires the potential function only. By comparison with the task of computing the partition function, the evaluation of the estimators requires k + 1 times more calls to the potential, where k is the order of the difference scheme employed. Quantum Monte Carlo simulations for the Ne_13 cluster demonstrate that a second order central-difference scheme should suffice for most applications.Comment: 11 pages, 4 figure

Phase changes in selected Lennard-Jones X_{13-n}Y_n clusters

Detailed studies of the thermodynamic properties of selected binary Lennard-Jones clusters of the type X_{13-n}Y_n (where n=1,2,3) are presented. The total energy, heat capacity and first derivative of the heat capacity as a function of temperature are calculated by using the classical and path integral Monte Carlo methods combined with the parallel tempering technique. A modification in the phase change phenomena from the presence of impurity atoms and quantum effects is investigated.Comment: 14 pages, 13 figures. submitted to J. Chem. Phy

Stationary Tempering and the Complex Quadrature Problem

In the present paper we describe a stochastic quadrature method that is designed for the evaluation of generalized, complex averages. Motivated by recent advances in sparse sampling techniques, this method is based on a combination of parallel tempering and stationary phase filtering methods. Numerical applications of the resulting ‘‘stationary tempering’’ approach are presented. We also examine inherent structure decomposition from a probabilistic clustering perspective

1.19 Questionable suitability of OECD 237 protocol in risk assessment scheme?

Persistent xenobiotics are potentially hazardous for the bee larvae despite that they are not directly exposed in contrary to adult foraging bees. The crucial phase of larval development is the first six days after hatching when young larva grows exponentially and during this phase larvae are potentially exposed to xenobiotics via diet. That is why the life cycle of honeybee is still a great challenge for scientists. OECD reflected “this need” and adopted the OECD 237 protocol (Honey bee (Apis mellifera) larval toxicity test, single exposure) on 26th July 2013. The protocol addresses the requirements formulated by the United States, Canada, and Europe to test the toxicity of chemicals compounds on larvae fed with spiked food under laboratory conditions in a tier1 strategy.Persistent xenobiotics are potentially hazardous for the bee larvae despite that they are not directly exposed in contrary to adult foraging bees. The crucial phase of larval development is the first six days after hatching when young larva grows exponentially and during this phase larvae are potentially exposed to xenobiotics via diet. That is why the life cycle of honeybee is still a great challenge for scientists. OECD reflected “this need” and adopted the OECD 237 protocol (Honey bee (Apis mellifera) larval toxicity test, single exposure) on 26th July 2013. The protocol addresses the requirements formulated by the United States, Canada, and Europe to test the toxicity of chemicals compounds on larvae fed with spiked food under laboratory conditions in a tier1 strategy

The Influence of Thyroid Hormones on Gamma Immunoglobulin Density (Ig-Gp) and Apgar Score

Observations over the years, particularly in the labour rooms of Jos University Teaching Hospital (JUTH), and TANDAM Medical Centre, Jos, Plateau, Nigeria, indicates that several neonates respond differently to these parameters. However, the experience of four mothers who had protracted labour and neonates with weak cry and low muscle tone, prompted this present investigation. Ex-vivo placenta, maternal and cord blood of twenty deliveries (10 primipara and ten multipara; five of which were by elective caesarean section) were assayed for thyroid hormone in maternal serum and IgGp in maternal and cord sera; while the APGAR scores of the neonates were as well, documented. Results showed that the mean immunoglobulin G population (IgGp) or density of neonates compared with that of their euthyriod mothers though higher in neonates was not statistically significant (P> 0.05). It was however significant (p < 0.01) between neonates and their hypothyroid mothers. APGAR score of the neonates of the euthyroid mothers were higher (p < 0.05) than those hypothyroid mothers who also bled for longer periods postpartum. It is our opinion that there could perhaps be an insight into the cause of such agonizing deliveries and to that effect, we recommended possible interventions.Keywords: Euthyroidism, hypothyroidism, APGAR score, Gamma Immunoglobulin (IgG

A Constant Entropy Increase Model for the Selection of Parallel Tempering Ensembles

The present paper explores a simple approach to the question of parallel tempering temperature selection.We argue that to optimize the performance of parallel tempering it is reasonable to require that the increase in entropy between successive temperatures be uniform over the entire ensemble. An estimate of the system’s heat capacity, obtained either from experiment, a preliminary simulation, or a suitable physical model, thus provides a means for generating the desired tempering ensemble. Applications to the two-dimensional Ising problem indicate that the resulting method is effective, simple to implement, and robust with respect to its sensitivity to the quality of the underlying heat capacity model

Predator water balance alters intraguild predation in a streamsidefood web

Previous work suggests that animal water balance can influence trophic interactions, with predators increasing their consumption of water-laden prey to meet water demands.But it is unclear how the need for water interacts with the need for energy to drive trophic interactions under shifting conditions. Using manipulative field experiments, we show that water balance influences the effects of top predators on prey with contrasting ratios of water and energy, altering the frequency of intraguild predation. Water-stressed top predators (large spiders) negatively affect water-laden basal prey (crickets), especially male prey with higher water content, whereas alleviation of water limitation causes top predators to switch to negatively affecting energy-rich midlevel predators (small spiders). Thus, the relative water and energy content of multiple prey, combined with the water demand of the top predator, influences trophic interactions in ways that can alter the strength of intraguild predation. These findings underscore the need for integration of multi resource approaches for understanding implications of global change for food webs

Self-Adaptive Quadrature and Numerical Path Integration

In the present paper we explore the use of generalized Gaussian quadrature methods in the context of equilibrium path integral applications. Using moment techniques, we devise a compact, self-adaptive approach for use in conjunction with selected classes of interaction potentials. We demonstrate that, when applicable, the resulting approach reduces appreciably the number of potential energy evaluations required in equilibrium path integral simulations