Structural relaxation in Morse clusters: Energy landscapes

We perform a comprehensive survey of the potential energy landscapes of 13-atom Morse clusters, and describe how they can be characterized and visualized. Our aim is to detail how the global features of the funnel-like surface change with the range of the potential, and to relate these changes to the dynamics of structural relaxation. We find that the landscape becomes rougher and less steep as the range of the potential decreases, and that relaxation paths to the global minimum become more complicated.Comment: 21 pages, 3 tables, 5 figure

A concept for a fuel efficient flight planning aid for general aviation

A core equation for estimation of fuel burn from path profile data was developed. This equation was used as a necessary ingredient in a dynamic program to define a fuel efficient flight path. The resultant algorithm is oriented toward use by general aviation. The pilot provides a description of the desired ground track, standard aircraft parameters, and weather at selected waypoints. The algorithm then derives the fuel efficient altitudes and velocities at the waypoints

Saddle Points and Dynamics of Lennard-Jones Clusters, Solids and Supercooled Liquids

The properties of higher-index saddle points have been invoked in recent theories of the dynamics of supercooled liquids. Here we examine in detail a mapping of configurations to saddle points using minimization of $|\nabla E|^2$, which has been used in previous work to support these theories. The examples we consider are a two-dimensional model energy surface and binary Lennard-Jones liquids and solids. A shortcoming of the mapping is its failure to divide the potential energy surface into basins of attraction surrounding saddle points, because there are many minima of $|\nabla E|^2$ that do not correspond to stationary points of the potential energy. In fact, most liquid configurations are mapped to such points for the system we consider. We therefore develop an alternative route to investigate higher-index saddle points and obtain near complete distributions of saddles for small Lennard-Jones clusters. The distribution of the number of stationary points as a function of the index is found to be Gaussian, and the average energy increases linearly with saddle point index in agreement with previous results for bulk systems.Comment: 14 pages, 7 figure

Thermodynamics and the Global Optimization of Lennard-Jones clusters

Theoretical design of global optimization algorithms can profitably utilize recent statistical mechanical treatments of potential energy surfaces (PES's). Here we analyze the basin-hopping algorithm to explain its success in locating the global minima of Lennard-Jones (LJ) clusters, even those such as \LJ{38} for which the PES has a multiple-funnel topography, where trapping in local minima with different morphologies is expected. We find that a key factor in overcoming trapping is the transformation applied to the PES which broadens the thermodynamic transitions. The global minimum then has a significant probability of occupation at temperatures where the free energy barriers between funnels are surmountable.Comment: 13 pages, 13 figures, revte

The double-funnel energy landscape of the 38-atom Lennard-Jones cluster

The 38-atom Lennard-Jones cluster has a paradigmatic double-funnel energy landscape. One funnel ends in the global minimum, a face-centred-cubic (fcc) truncated octahedron. At the bottom of the other funnel is the second lowest energy minimum which is an incomplete Mackay icosahedron. We characterize the energy landscape in two ways. Firstly, from a large sample of minima and transition states we construct a disconnectivity tree showing which minima are connected below certain energy thresholds. Secondly we compute the free energy as a function of a bond-order parameter. The free energy profile has two minima, one which corresponds to the fcc funnel and the other which at low temperature corresponds to the icosahedral funnel and at higher temperatures to the liquid-like state. These two approaches show that the greater width of the icosahedral funnel, and the greater structural similarity between the icosahedral structures and those associated with the liquid-like state, are the cause of the smaller free energy barrier for entering the icosahedral funnel from the liquid-like state and therefore of the cluster's preferential entry into this funnel on relaxation down the energy landscape. Furthermore, the large free energy barrier between the fcc and icosahedral funnels, which is energetic in origin, causes the cluster to be trapped in one of the funnels at low temperature. These results explain in detail the link between the double-funnel energy landscape and the difficulty of global optimization for this cluster.Comment: 12 pages, 11 figures, revte

Symptomatic adrenal insufficiency during inhaled corticosteroid treatment

Symptomatic adrenal insufficiency, presenting as hypoglycaemia or poor weight gain, may occur on withdrawal of corticosteroid treatment but has not previously been reported during inhaled corticosteroid treatment. This case series illustrates the occurence of clinically significant adrenal insufficiency in asthmatic children while patients were on inhaled corticosteroid treatment and the unexpected modes of presentation. General practitioners and paediatricians need to be aware that this unusual but acute serious complication may occur in patients treated

Home accidents amongst elderly people: A locality study in Scotland

Aim The aim of this locality study was to collect information on reported and unreported accidents amongst elderly people living in one locality in Scotland. Method Postal Survey- A postal questionnaire was sent to 3,757 men and women aged 65+ years living in one locality. The questionnaire asked respondents to indicate how many accidents they had experienced in the past twelve months, plus to indicate type and location. Information was gathered on living arrangements, ethnicity, gender, age and deprivation. Respondents were asked if they would be willing to take part in an interview study. Interview Study - One hundred elders who had had at least one accident in the previous twelve months were interviewed. Results Postal Survey - Over a third of the respondents in the postal survey reported having had an accident in the previous twelve months. Bumps and drops and falls were the most common type of accident. Most accidents happened in the kitchen. Women reported more falls than men and those living alone reported more accidents than those living with others. Age was associated with the prevalence of accidents, but the association was somewhat curvilinear, with accidents decreasing with age and then increasing again. Interview Study – Interviewees found it hard to differentiate one accident from another. Considerable reluctance to visit the GP after an accident was noted, with many not attending even for serious accidents. Almost forty percent were ‘very’ distressed after their accident, and a quarter reported a loss of confidence. However, most did not worry about accidents. Few thought that their age, health or medications were a cause of their accidents

Elementary transitions and magnetic correlations in two-dimensional disordered nanoparticle ensembles

The magnetic relaxation processes in disordered two-dimensional ensembles of dipole-coupled magnetic nanoparticles are theoretically investigated by performing numerical simulations. The energy landscape of the system is explored by determining saddle points, adjacent local minima, energy barriers, and the associated minimum energy paths (MEPs) as functions of the structural disorder and particle density. The changes in the magnetic order of the nanostructure along the MEPs connecting adjacent minima are analyzed from a local perspective. In particular, we determine the extension of the correlated region where the directions of the particle magnetic moments vary significantly. It is shown that with increasing degree of disorder the magnetic correlation range decreases, i.e., the elementary relaxation processes become more localized. The distribution of the energy barriers, and their relation to the changes in the magnetic configurations are quantified. Finally, some implications for the long-time magnetic relaxation dynamics of nanostructures are discussed.Comment: 19 pages, 6 figure

Identifying "communities" within energy landscapes

Potential energy landscapes can be represented as a network of minima linked by transition states. The community structure of such networks has been obtained for a series of small Lennard-Jones clusters. This community structure is compared to the concept of funnels in the potential energy landscape. Two existing algorithms have been used to find community structure, one involving removing edges with high betweenness, the other involving optimization of the modularity. The definition of the modularity has been refined, making it more appropriate for networks such as these where multiple edges and self-connections are not included. The optimization algorithm has also been improved, using Monte Carlo methods with simulated annealing and basin hopping, both often used successfully in other optimization problems. In addition to the small clusters, two examples with known heterogeneous landscapes, LJ_13 with one labelled atom and LJ_38, were studied with this approach. The network methods found communities that are comparable to those expected from landscape analyses. This is particularly interesting since the network model does not take any barrier heights or energies of minima into account. For comparison, the network associated with a two-dimensional hexagonal lattice is also studied and is found to have high modularity, thus raising some questions about the interpretation of the community structure associated with such partitions.Comment: 13 pages, 11 figure

An economic analysis of options for utilising additional land on a high rainfall Gippsland dairy farm

A range of options for utilising additional land on a dairy farm in the high rainfall area of Gippsland were analysed. The aim was to determine if additional land may assist the owners/operators in maintaining or increasing profit in the medium term (5-10 years). Historical trends have been towards fewer, larger, more intensive enterprises, and this project studies the value of additional land in continuing or altering this trend. A case study farm and spreadsheet modelling approach was used to examine these issues. Five different uses for additional land were identified by an expert steering committee, and were compared to the base farm system over a 10-year development period. The results suggest that expanding the milking area by purchasing additional land without a significant increase in herd size (2A) increased annual operating profit by approximately $70,000/year without increasing variability when compared to the base farm system. This was the only option examined to earn a high enough internal rate of return on additional capital investment to justify the investment without capital gains. Additional milking area with a substantial increase in stocking rate (2C) significantly reduced annual operating profit (by approximately$70,000/year) and notably increased the variability of these returns. The purchase of an outblock for conserved fodder production improved profitability, but would require some capital gains to be an attractive option on profit measures alone. The most appropriate changes to dairy farm businesses in response to changes in the operating environment will vary from farm to farm. The analysis indicated that simple following previous industry trends may not be appropriate on many farms. Optimising the amount of home grown feed and efficiently using purchased supplements are important, particularly if the milk produced is subject to the fluctuations of an export milk price.Farm Management,