NMR study of internal motions in certain iron group fluosilicates

NMR study of ferrous fluosilicate hexahydrate indicated the presence of motion of both proton and fluorine nuclei. Only a single narrow line was observed for protons for any arbitrary orientation of a single crystal with respect to the applied magnetic field. This can be interpreted in terms of a phase-correlated flip motion of the interproton vectors between two disordered orientations or in terms of a hindered rotation of the Fe(H2O) 6 octahedron about the fourfold axes, together with the flip motion. The fluorine second moment indicated that the SiF6 octahedron also is undergoing reorientation. The temperature variation of the powder linewidth showed a transition around 195°K and led to rather low values for the potential barriers hindering the motions. No significant temperature variation of the linewidth was observed for hexahydrated cobalt fluosilicate in the temperature range between 90°K and room temperature. Similar observations in a powder sample of tetrahydrated copper fluosilicate also showed the presence of internal motions. The linewidth transition in this case took place at about 220°K and was found to be rather abrupt. The potential barrier for the motion was found to be relatively high.

Vibrational Spectra and Normal Coordinate Analysis of N-Methyl Thiourea

The infrared spectra of N-methylthiourea (NMTU) and its N-deuterated and S-methylated species were measured. Assignment of the infrared and Raman spectra of NMTU has been accomplished by correlation with thiourea and by use of infrared band shifts on N-deuteration as well as S-methylation. Normal coordinate analysis was performed for all the fundamentals of NMTU and NMTU-d3, the assignments obtained from the force field calculations being discussed in relation to those in other related thioureas and thioamides. The potential barriers to the internal rotations for the �NH2, �CH3, and �CN groups were estimated from the force constants.

Low‐voltage varistors based on zinc antimony spinel Zn7Sb2O12

It is possible to prepare low‐voltage varistors from the zinc antimony spinel Zn7Sb2O12 with breakdown voltages in the range of 3–20 V and nonlinearity coefficient α=7–15. The varistor property is due to the formation of high ohmic potential barriers at the grain boundary regions on low‐ohmic n‐type grain interiors of the polycrystalline samples. The method of preparation of the spinel, synthesized by coprecipitation followed by annealing under restricted partial pressures of oxygen, controls the mixed valence states for antimony, namely, Sb3+ and Sb5+. This is critical in attaining high nonlinearity and lower breakdown voltages.

Use of Abel integral equations in water wave scattering by two surface-piercing barriers

In this paper the classical problem of water wave scattering by two partially immersed plane vertical barriers submerged in deep water up to the same depth is investigated. This problem has an exact but complicated solution and an approximate solution in the literature of linearised theory of water waves. Using the Havelock expansion for the water wave potential, the problem is reduced here to solving Abel integral equations having exact solutions. Utilising these solutions,two sets of expressions for the reflection and transmission coefficients are obtained in closed forms in terms of computable integrals in contrast to the results given in the literature which,involved six complicated integrals in terms of elliptic functions. The two different expressions for each coefficient produce almost the same numerical results although it has not been possible to prove their equivalence analytically. The reflection coefficient is depicted against the wave number in a number of figures which almost coincide with the figures available in the literature wherein the problem was solved approximately by employing complementary approximations. (C) 2009 Elsevier B.V. All rights reserved.

A New Approach to the Problem of Scattering of Water Waves by Vertical Barriers

Using a modified Green's function technique the two well-known basic problems of scattering of surface water waves by vertical barriers are reduced to the problem of solving a pair of uncoupled integral equations involving the “jump” and “sum” of the limiting values of the velocity potential on the two sides of the barriers in each case. These integral equations are then solved, in closed form, by the aid of an integral transform technique involving a general trigonometric kernel as applicable to the problems associated with a radiation condition.

Probing potential energy surfaces in confined systems: behavior of mean-square displacement in zeolites

Time evolution of mean-squared displacement based on molecular dynamics for a variety of adsorbate-zeolite systems is reported. Transition from ballistic to diffusive behavior is observed for all the systems. The transition times are found to be system dependent and show different types of dependence on temperature. Model calculations on a one-dimensional system are carried out which show that the characteristic length and transition times are dependent on the distance between the barriers, their heights, and temperature. In light of these findings, it is shown that it is possible to obtain valuable information about the average potential energy surface sampled under specific external conditions.

Barriers to plantation activities in different agro-ecological zones of Southern India

This paper analyses environmental and socio-economic barriers for plantation activities on local and regional level and investigates the potential for carbon finance to stimulate the increased rates of forest plantation on wasteland, i.e., degraded lands, in southern India. Building on multidisciplinary field work and results from the model GCOMAP, the aim is to (1) identify and characterize the barriers to plantation activities in four agro-ecological zones in the state of Karnataka and (2) investigate what would be required to overcome these barriers and enhance the plantation rate and productivity. The results show that a rehabilitation of the wasteland based on plantation activities is not only possible but also anticipated by the local population and would lead to positive environmental and socio-economic effects at a local level. However, in many cases, the establishment of plantation activities is hindered by a lack of financial resources, low land productivity and water scarcity. Based on the model used and the results from the field work, it can be concluded that certified emission reductions such as carbon credits or other compensatory systems may help to overcome the financial barrier; however, the price needs to be significantly increased if these measures are to have any large-scale impact.

Land availability and biomass production potential in India

In this paper we have assessed the availability of land and the potential for biomass production in India to meet various demands for biomass, including modern bioenergy. This is estimated by considering the various demands on land and its suitability. The biomass production potential of energy plantations is assessed for different agroecological zones. The total woody biomass production is estimated to be 321 Mt, based on biomass productivity in the range 2 to 17 t/ha/yr for the different agro-ecological zones and considering the conservative estimate of 43 Mha land availability for biomass production. A surplus of 231 Mt of biomass (after meeting the increased demand for fuelwood and timber by the year 2010) is estimated to be available for energy, which has an electricity generation potential of 231 TWh. As a first step, only the feasible physical potential of biomass production is assessed, along with an analysis of barriers. The potential costs and benefits of biomass production strategy are not analysed. (C) 1999 Elsevier Science Ltd. All rights reserved.

Levitation effect and its relationship with the underlying potential energy landscape

Positions of potential energy minima for spherical monatomic sorbates in zeolite NaY have been identified for different sizes of the sorbate. It is found that for small sorbates (sigma less than or equal to 4.96 Angstrom) there are only six adsorption sites per alpha-cage, which are located close to the inner surface of the alpha-cage. For larger sorbates, additional sites of comparable energies appear close to the 12-ring window which forms the bottleneck for intercage diffusion. Minimum energy paths between these sites have been computed. These suggest that the barriers for both intracage and intercage site-to-site migrations are comparable and decrease with increase in sorbate size. Earlier simulation studies on the diffusion of monatomic sorbates in zeolites indicated that there is a dramatic change in the nature of dependence of D on sorbate size around 4.96 Angstrom, for zeolite NaY. Therefore, the present results suggest that the dependence of D on sorbate size and the changes in the potential energy landscape are correlated. The sorbate-zeolite system is characterized by a flatter potential energy landscape when the sorbate size is large. (C) 1999 American Institute of Physics. [S0021-9606(99)51110-0].

Potential of biomass energy for electricity generation in sub-Saharan Africa

The paper explores the biomass based power generation potential of Africa. Access to electricity in sub-Saharan Africa (SSA) is about 26% and falls to less than 1% in the rural areas. On the basis of the agricultural and forest produce of this region, the residues generated after processing are estimated for all the countries. The paper also addresses the use of gasification technology - an efficient thermo-chemical process for distributed power generation - either to replace fossil fuel in an existing diesel engine based power generation system or to generate electricity using a gas engine. This approach enables the implementation of electrification programs in the rural sector and gives access to grid quality power. This study estimates power generation potential at about 5000 MW and 10,000 MW by using 30% of residues generated during agro processing and 10% of forest residues from the wood processing industry, respectively. A power generation potential of 15000 MW could generate 100 terawatt-hours (TWh), about 15% of current generation in SSA. The paper also summarizes some of the experience in using the biomass gasification technology for power generation in Africa and India. The paper also highlights the techno economics and key barriers to promotion of biomass energy in sub-Saharan Africa. (C) 2011 International Energy Initiative. Published by Elsevier Inc. All rights reserved.

Characterization of the dynamics of glass-forming liquids from the properties of the potential energy landscape

We develop a framework for understanding the difference between strong and fragile behavior in the dynamics of glass-forming liquids from the properties of the potential energy landscape. Our approach is based on a master equation description of the activated jump dynamics among the local minima of the potential energy (the so-called inherent structures) that characterize the potential energy landscape of the system. We study the dynamics of a small atomic cluster using this description as well as molecular dynamics simulations and demonstrate the usefulness of our approach for this system. Many of the remarkable features of the complex dynamics of glassy systems emerge from the activated dynamics in the potential energy landscape of the atomic cluster. The dynamics of the system exhibits typical characteristics of a strong supercooled liquid when the system is allowed to explore the full configuration space. This behavior arises because the dynamics is dominated by a few lowest-lying minima of the potential energy and the potential energy barriers between these minima. When the system is constrained to explore only a limited region of the potential energy landscape that excludes the basins of attraction of a few lowest-lying minima, the dynamics is found to exhibit the characteristics of a fragile liquid.

Influence of the Methane-Zeolite A Interaction Potential on the Concentration Dependence of Self-diffusivity

Studies on the diffusion of methane in a zeolite structure type LTA (as per IZA nomenclature) have indicated that different types of methane zeolite potentials exist in the literature in which methane is treated within the united-atom model. One set of potentials, referred to as model A, has a methane oxygen diameter of 3.14 angstrom, while another set of potential parameters, model B, employs a larger value of 3.46 angstrom. Fritzsche and co-workers (1993) have shown that these two potentials lead to two distinctly different energetic barriers for the passage of methane through the eight-ring window in the cation-free form of zeolite A. Here, we compute the variation of the self-diffusivity (D) with loading (c) for these two types of potentials and show that this slight variation in the diameter changes the concentration dependence qualitatively: thus, D decreases monotonically with c for model A, while D increases and goes through a maximum before finally decreasing for model B. This effect and the surprising congruence of the diffusion coefficients for both models at high loadings is examined in detail at the molecular level. Simulations for different temperatures reveal the Arrhenius behaviour of the self-diffusion coefficient. The apparent activation energy is found to vary with the loading. We conclude that beside the cage-to-cage jumps, which are essential for the migration of the guest molecules, at high concentrations migration within the cage and guest guest interactions with other molecules become increasingly dominant influences on the diffusion coefficient and make the guest zeolite interaction less important for both model A and model B.

Boron doped defective graphene as a potential anode material for Li-ion batteries

Graphene with large surface area and robust structure has been proposed as a high storage capacity anode material for Li ion batteries. While the inertness of pristine graphene leads to better Li kinetics, poor adsorption leads to Li clustering, significantly affecting the performance of the battery. Here, we show the role of defects and doping in achieving enhanced adsorption without compromising on the high diffusivity of Li. Using first principles density functional theory (DFT) calculations, we carry out a comprehensive study of diffusion kinetics of Li over the plane of the defective structures and calculate the change in the number of Li atoms in the vicinity of defects, with respect to pristine graphene. Our results show that the Li-C interaction, storage capacity and the energy barriers depend sensitively on the type of defects. The un-doped and boron doped mono-vacancy, doped di-vacancy up to two boron, one nitrogen doped di-vacancy, and Stone-Wales defects show low energy barriers that are comparable to pristine graphene. Furthermore, boron doping at mono-vacancy enhances the adsorption of Li. In particular, the two boron doped mono-vacancy graphene shows both a low energy barrier of 0.31 eV and better adsorption, and hence can be considered as a potential candidate for anode material.

Co-benefits, trade-offs, barriers and policies for greenhouse gas mitigation in the agriculture, forestry and other land use (AFOLU) sector

The agriculture, forestry and other land use (AFOLU) sector is responsible for approximately 25% of anthropogenic GHG emissions mainly from deforestation and agricultural emissions from livestock, soil and nutrient management. Mitigation from the sector is thus extremely important in meeting emission reduction targets. The sector offers a variety of cost-competitive mitigation options with most analyses indicating a decline in emissions largely due to decreasing deforestation rates. Sustainability criteria are needed to guide development and implementation of AFOLU mitigation measures with particular focus on multifunctional systems that allow the delivery of multiple services from land. It is striking that almost all of the positive and negative impacts, opportunities and barriers are context specific, precluding generic statements about which AFOLU mitigation measures have the greatest promise at a global scale. This finding underlines the importance of considering each mitigation strategy on a case-by-case basis, systemic effects when implementing mitigation options on the national scale, and suggests that policies need to be flexible enough to allow such assessments. National and international agricultural and forest (climate) policies have the potential to alter the opportunity costs of specific land uses in ways that increase opportunities or barriers for attaining climate change mitigation goals. Policies governing practices in agriculture and in forest conservation and management need to account for both effective mitigation and adaptation and can help to orient practices in agriculture and in forestry towards global sharing of innovative technologies for the efficient use of land resources. Different policy instruments, especially economic incentives and regulatory approaches, are currently being applied however, for its successful implementation it is critical to understand how land-use decisions are made and how new social, political and economic forces in the future will influence this process.

Modeling of Channel Potential and Subthreshold Slope of Symmetric Double-Gate Transistor

A new physically based classical continuous potential distribution model, particularly considering the channel center, is proposed for a short-channel undoped body symmetrical double-gate transistor. It involves a novel technique for solving the 2-D nonlinear Poisson's equation in a rectangular coordinate system, which makes the model valid from weak to strong inversion regimes and from the channel center to the surface. We demonstrated, using the proposed model, that the channel potential versus gate voltage characteristics for the devices having equal channel lengths but different thicknesses pass through a single common point (termed ``crossover point''). Based on the potential model, a new compact model for the subthreshold swing is formulated. It is shown that for the devices having very high short-channel effects (SCE), the effective subthreshold slope factor is mainly dictated by the potential close to the channel center rather than the surface. SCEs and drain-induced barrier lowering are also assessed using the proposed model and validated against a professional numerical device simulator.