First-principles electronic theory of non-collinear magnetic order in transition-metal nanowires

The structural, electronic and magnetic properties of one-dimensional 3d transition-metal (TM) monoatomic chains having linear, zigzag and ladder geometries are investigated in the frame-work of first-principles density-functional theory. The stability of long-range magnetic order along the nanowires is determined by computing the corresponding frozen-magnon dispersion relations as a function of the 'spin-wave' vector q. First, we show that the ground-state magnetic orders of V, Mn and Fe linear chains at the equilibrium interatomic distances are non-collinear (NC) spin-density waves (SDWs) with characteristic equilibrium wave vectors q that depend on the composition and interatomic distance. The electronic and magnetic properties of these novel spin-spiral structures are discussed from a local perspective by analyzing the spin-polarized electronic densities of states, the local magnetic moments and the spin-density distributions for representative values q. Second, we investigate the stability of NC spin arrangements in Fe zigzag chains and ladders. We find that the non-collinear SDWs are remarkably stable in the biatomic chains (square ladder), whereas ferromagnetic order (q =0) dominates in zigzag chains (triangular ladders). The different magnetic structures are interpreted in terms of the corresponding effective exchange interactions J(ij) between the local magnetic moments μ(i) and μ(j) at atoms i and j. The effective couplings are derived by fitting a classical Heisenberg model to the ab initio magnon dispersion relations. In addition they are analyzed in the framework of general magnetic phase diagrams having arbitrary first, second, and third nearest-neighbor (NN) interactions J(ij). The effect of external electric fields (EFs) on the stability of NC magnetic order has been quantified for representative monoatomic free-standing and deposited chains. We find that an external EF, which is applied perpendicular to the chains, favors non-collinear order in V chains, whereas it stabilizes the ferromagnetic (FM) order in Fe chains. Moreover, our calculations reveal a change in the magnetic order of V chains deposited on the Cu(110) surface in the presence of external EFs. In this case the NC spiral order, which was unstable in the absence of EF, becomes the most favorable one when perpendicular fields of the order of 0.1 V/Å are applied. As a final application of the theory we study the magnetic interactions within monoatomic TM chains deposited on graphene sheets. One observes that even weak chain substrate hybridizations can modify the magnetic order. Mn and Fe chains show incommensurable NC spin configurations. Remarkably, V chains show a transition from a spiral magnetic order in the freestanding geometry to FM order when they are deposited on a graphene sheet. Some TM-terminated zigzag graphene-nanoribbons, for example V and Fe terminated nanoribbons, also show NC spin configurations. Finally, the magnetic anisotropy energies (MAEs) of TM chains on graphene are investigated. It is shown that Co and Fe chains exhibit significant MAEs and orbital magnetic moments with in-plane easy magnetization axis. The remarkable changes in the magnetic properties of chains on graphene are correlated to charge transfers from the TMs to NN carbon atoms. Goals and limitations of this study and the resulting perspectives of future investigations are discussed.

Optimization of Processing Technology for Commercial Drying of Bananas (Matooke)

Summary - Cooking banana is one of the most important crops in Uganda; it is a staple food and source of household income in rural areas. The most common cooking banana is locally called matooke, a Musa sp triploid acuminate genome group (AAA-EAHB). It is perishable and traded in fresh form leading to very high postharvest losses (22-45%). This is attributed to: non-uniform level of harvest maturity, poor handling, bulk transportation and lack of value addition/processing technologies, which are currently the main challenges for trade and export, and diversified utilization of matooke. Drying is one of the oldest technologies employed in processing of agricultural produce. A lot of research has been carried out on drying of fruits and vegetables, but little information is available on matooke. Drying of matooke and milling it to flour extends its shelf-life is an important means to overcome the above challenges. Raw matooke flour is a generic flour developed to improve shelf stability of the fruit and to find alternative uses. It is rich in starch (80 - 85%db) and subsequently has a high potential as a calorie resource base. It possesses good properties for both food and non-food industrial use. Some effort has been done to commercialize the processing of matooke but there is still limited information on its processing into flour. It was imperative to carry out an in-depth study to bridge the following gaps: lack of accurate information on the maturity window within which matooke for processing into flour can be harvested leading to non-uniform quality of matooke flour; there is no information on moisture sorption isotherm for matooke from which the minimum equilibrium moisture content in relation to temperature and relative humidity is obtainable, below which the dry matooke would be microbiologically shelf-stable; and lack of information on drying behavior of matooke and standardized processing parameters for matooke in relation to physicochemical properties of the flour. The main objective of the study was to establish the optimum harvest maturity window and optimize the processing parameters for obtaining standardized microbiologically shelf-stable matooke flour with good starch quality attributes. This research was designed to: i) establish the optimum maturity harvest window within which matooke can be harvested to produce a consistent quality of matooke flour, ii) establish the sorption isotherms for matooke, iii) establish the effect of process parameters on drying characteristics of matooke, iv) optimize the drying process parameters for matooke, v) validate the models of maturity and optimum process parameters and vi) standardize process parameters for commercial processing of matooke. Samples were obtained from a banana plantation at Presidential Initiative on Banana Industrial Development (PIBID), Technology Business Incubation Center (TBI) at Nyaruzunga – Bushenyi in Western Uganda. A completely randomized design (CRD) was employed in selecting the banana stools from which samples for the experiments were picked. The cultivar Mbwazirume which is soft cooking and commonly grown in Bushenyi was selected for the study. The static gravitation method recommended by COST 90 Project (Wolf et al., 1985), was used for determination of moisture sorption isotherms. A research dryer developed for this research. All experiments were carried out in laboratories at TBI. The physiological maturity of matooke cv. mbwazirume at Bushenyi is 21 weeks. The optimum harvest maturity window for commercial processing of matooke flour (Raw Tooke Flour - RTF) at Bushenyi is between 15-21 weeks. The finger weight model is recommended for farmers to estimate harvest maturity for matooke and the combined model of finger weight and pulp peel ratio is recommended for commercial processors. Matooke isotherms exhibited type II curve behavior which is characteristic of foodstuffs. The GAB model best described all the adsorption and desorption moisture isotherms. For commercial processing of matooke, in order to obtain a microbiologically shelf-stable dry product. It is recommended to dry it to moisture content below or equal to 10% (wb). The hysteresis phenomenon was exhibited by the moisture sorption isotherms for matooke. The isoteric heat of sorption for both adsorptions and desorption isotherms increased with decreased moisture content. The total isosteric heat of sorption for matooke: adsorption isotherm ranged from 4,586 – 2,386 kJ/kg and desorption isotherm from 18,194– 2,391 kJ/kg for equilibrium moisture content from 0.3 – 0.01 (db) respectively. The minimum energy required for drying matooke from 80 – 10% (wb) is 8,124 kJ/kg of water removed. Implying that the minimum energy required for drying of 1 kg of fresh matooke from 80 - 10% (wb) is 5,793 kJ. The drying of matooke takes place in three steps: the warm-up and the two falling rate periods. The drying rate constant for all processing parameters ranged from 5,793 kJ and effective diffusivity ranged from 1.5E-10 - 8.27E-10 m2/s. The activation energy (Ea) for matooke was 16.3kJ/mol (1,605 kJ/kg). Comparing the activation energy (Ea) with the net isosteric heat of sorption for desorption isotherm (qst) (1,297.62) at 0.1 (kg water/kg dry matter), indicated that Ea was higher than qst suggesting that moisture molecules travel in liquid form in matooke slices. The total color difference (ΔE*) between the fresh and dry samples, was lowest for effect of thickness of 7 mm, followed by air velocity of 6 m/s, and then drying air temperature at 70˚C. The drying system controlled by set surface product temperature, reduced the drying time by 50% compared to that of a drying system controlled by set air drying temperature. The processing parameters did not have a significant effect on physicochemical and quality attributes, suggesting that any drying air temperature can be used in the initial stages of drying as long as the product temperature does not exceed gelatinization temperature of matooke (72˚C). The optimum processing parameters for single-layer drying of matooke are: thickness = 3 mm, air temperatures 70˚C, dew point temperature 18˚C and air velocity 6 m/s overflow mode. From practical point of view it is recommended that for commercial processing of matooke, to employ multi-layer drying of loading capacity equal or less than 7 kg/m², thickness 3 mm, air temperatures 70˚C, dew point temperature 18˚C and air velocity 6 m/s overflow mode.

Atomistic-continuum modeling of ultrafast laser-induced melting of silicon targets

In this work, we present an atomistic-continuum model for simulations of ultrafast laser-induced melting processes in semiconductors on the example of silicon. The kinetics of transient non-equilibrium phase transition mechanisms is addressed with MD method on the atomic level, whereas the laser light absorption, strong generated electron-phonon nonequilibrium, fast heat conduction, and photo-excited free carrier diffusion are accounted for with a continuum TTM-like model (called nTTM). First, we independently consider the applications of nTTM and MD for the description of silicon, and then construct the combined MD-nTTM model. Its development and thorough testing is followed by a comprehensive computational study of fast nonequilibrium processes induced in silicon by an ultrashort laser irradiation. The new model allowed to investigate the effect of laser-induced pressure and temperature of the lattice on the melting kinetics. Two competing melting mechanisms, heterogeneous and homogeneous, were identified in our big-scale simulations. Apart from the classical heterogeneous melting mechanism, the nucleation of the liquid phase homogeneously inside the material significantly contributes to the melting process. The simulations showed, that due to the open diamond structure of the crystal, the laser-generated internal compressive stresses reduce the crystal stability against the homogeneous melting. Consequently, the latter can take a massive character within several picoseconds upon the laser heating. Due to the large negative volume of melting of silicon, the material contracts upon the phase transition, relaxes the compressive stresses, and the subsequent melting proceeds heterogeneously until the excess of thermal energy is consumed. A series of simulations for a range of absorbed fluences allowed us to find the threshold fluence value at which homogeneous liquid nucleation starts contributing to the classical heterogeneous propagation of the solid-liquid interface. A series of simulations for a range of the material thicknesses showed that the sample width we chosen in our simulations (800 nm) corresponds to a thick sample. Additionally, in order to support the main conclusions, the results were verified for a different interatomic potential. Possible improvements of the model to account for nonthermal effects are discussed and certain restrictions on the suitable interatomic potentials are found. As a first step towards the inclusion of these effects into MD-nTTM, we performed nanometer-scale MD simulations with a new interatomic potential, designed to reproduce ab initio calculations at the laser-induced electronic temperature of 18946 K. The simulations demonstrated that, similarly to thermal melting, nonthermal phase transition occurs through nucleation. A series of simulations showed that higher (lower) initial pressure reinforces (hinders) the creation and the growth of nonthermal liquid nuclei. For the example of Si, the laser melting kinetics of semiconductors was found to be noticeably different from that of metals with a face-centered cubic crystal structure. The results of this study, therefore, have important implications for interpretation of experimental data on the kinetics of melting process of semiconductors.

The competitiveness of domestic rice production in East Africa: A domestic resource cost approach in Uganda

The rapid increase of rice imports in sub-Saharan Africa under the unstable situation in the world rice market during the 2000s has made it an important policy target for the countries in the region to increase self-sufficiency in rice in order to enhance food security. Whether domestic rice production can be competitive with imported rice is a serious question in East African countries that lie close, just across the Arabian Sea, to major rice exporting countries in South Asia. This study investigates the international competitiveness of domestic rice production in Uganda in terms of the domestic resource cost ratio. The results show that rainfed rice cultivation, which accounts for 95% of domestic rice production, does not have a comparative advantage with respect to rice imported from Pakistan, the largest supplier of imported rice to Uganda. However, the degree of non-competitiveness is not serious, and a high possibility exists for Uganda’s rainfed rice cultivation to become internationally competitive by improving yield levels by applying more modern inputs and enhancing labour productivity. Irrigated rice cultivation, though very limited in area, is competitive even under the present input-output structure when the cost of irrigation infrastructure is treated as a sunk cost. If the cost of installing irrigation infrastructure and its operation and maintenance is taken into account, the types of irrigation development that are economically feasible are not large-scale irrigation projects, but are small- and microscale projects for lowland rice cultivation and rain-water harvesting for upland rice cultivation.