Efficient sampling of atomic configurational spaces.

We describe a method to explore the configurational phase space of chemical systems. It is based on the nested sampling algorithm recently proposed by Skilling (AIP Conf. Proc. 2004, 395; J. Bayesian Anal. 2006, 1, 833) and allows us to explore the entire potential energy surface (PES) efficiently in an unbiased way. The algorithm has two parameters which directly control the trade-off between the resolution with which the space is explored and the computational cost. We demonstrate the use of nested sampling on Lennard-Jones (LJ) clusters. Nested sampling provides a straightforward approximation for the partition function; thus, evaluating expectation values of arbitrary smooth operators at arbitrary temperatures becomes a simple postprocessing step. Access to absolute free energies allows us to determine the temperature-density phase diagram for LJ cluster stability. Even for relatively small clusters, the efficiency gain over parallel tempering in calculating the heat capacity is an order of magnitude or more. Furthermore, by analyzing the topology of the resulting samples, we are able to visualize the PES in a new and illuminating way. We identify a discretely valued order parameter with basins and suprabasins of the PES, allowing a straightforward and unambiguous definition of macroscopic states of an atomistic system and the evaluation of the associated free energies.

Exploring geographical dispersion in Thailand-based food supply chain (FSC)

Purpose: The purpose of this paper is to explore the key influential factors and their implications on food supply chain (FSC) location decisions from a Thailand-based manufacturer's view. Design/methodology/approach: In total, 21 case studies were conducted with eight Thailand-based food manufacturers. In each case, key influential factors were observed along with their implications on upstream and downstream FSC location decisions. Data were collected through semi-structured interviews and documentations. Data reduction and data display in tables were used to help data analysis of the case studies. Findings: This exploratory research found that, in the food industry, FSC geographical dispersion pattern could be determined by four factors: perishability, value density, economic-political forces, and technological forces. Technological forces were found as an enabler for FSC geographical dispersion whereas the other three factors could be both barriers and enablers. The implications of these four influential factors drive FSC towards four key patterns of FSC geographical dispersion: local supply chain (SC), supply-proximity SC, market-proximity SC, and international SC. Additionally, the strategy of the firm was found to also be an influential factor in determining FSC geographical dispersion. Research limitations/implications: Despite conducting 21 cases, the findings in this research are based on a relatively small sample, given the large size of the industry. More case evidence from a broader range of food product market and supply items, particularly ones that have significantly different patterns of FSC geographical dispersions would have been insightful. The consideration of additional influential factors such as labour movement between developing countries, currency fluctuations and labour costs, would also enrich the framework as well as improve the quality and validity of the research findings. The different strategies employed by the case companies and their implications on FSC location decisions should also be further investigated along with cases outside Thailand, to provide a more comprehensive view of FSC geographical location decisions. Practical implications: This paper provides insights how FSC is geographically located in both supply-side and demand-side from a manufacturing firm's view. The findings can also provide SC managers and researchers a better understanding of their FSCs. Originality/value: This research bridges the existing gap in the literature, explaining the geographical dispersion of SC particularly in the food industry where the characteristics are very specific, by exploring the internationalization ability of Thailand-based FSC and generalizing the key influential factors - perishability (lead time), value density, economic-political forces, market opportunities, and technological advancements. Four key patterns of FSC internationalization emerged from the case studies. © Emerald Group Publishing Limited.

Palm frond biochar production and characterisation

Palm oil has been the world's main source of oil and fats since 2004, producing over 45 million tonnes in 2009. Malaysia alone has over 4·5 million hectares planted with oil palm and, based on common practice, ~300 palm fronds are pruned per hectare per year. This agricultural waste is currently either being used as roughage feed or, more frequently, being left between rows of palm trees to prevent soil erosion, or for nutrient recycling purposes. This paper proposes an alternative use for palm frond as a source of biochar. A traditional method commonly use by gardeners in Malaysia to improve soil fertility was used to produce the biochar. A shallow earth pit was dug in the ground for the carbonisation process. The process is described and the impact of carbonisation on the earth wall is analysed and presented. The process was later re-assessed by using TGA-FTIR. Most of the hemicelluloses had fully disintegrated, but the depolymerisation of the cellulose was still incomplete at the carbonisation temperature. Most of the lignin aromatic structure was still present in the biochar. The carbonisation process was repeated in the laboratory and biochar was characterised by using BET, SEM and FTIR. An adsorption isotherm study was conducted and the experimental data were fitted to the Langmuir model. The model predicted Pb2+ adsorption rates of 83·3 mg/g, Cu2+ 41·4 mg/g, Ni2+ 13·0 mg/g and Zn2+ 19·7 mg/g. Copyright © The Royal Society of Edinburgh 2012.