Soil compressibility and least limiting water range of a constructed soil under cover crops after coal mining in Southern Brazil

The use of cover crops affects the support capacity of soil and least limiting water range to crop growth. The objective of this study was to quantify preconsolidation pressure (sigma(p)), compression index (CI) and least limiting water range (LLWR) of a reclaimed coal mining soil under different cover crops, in Candiota, RS, Brazil. In the experiment, with randomized blocks design and four replicates, the following cover crops (treatments) were evaluated: Hemarthria altissima (Poir.) Stapf & C.E. Hubbard, treatment 1 (T1), Paspalum notatum Flugge, treatment 4 (T4), Cynodon dactilon (L) Pers., treatment 5 (T5), control Brachiaria brizantha (Hochst.) Stapf, treatment 7 (T7) and without cover crop treatment 8 (reference treatment, T8). Soil compression and least limiting water range were evaluated with undisturbed samples at a depth of 0.00-0.05 m. In order to evaluate parameters of soil compressibility, the soil samples were saturated with water and subjected to -10 kPa matric potential and then submitted to a uniaxial compression test under the following pressures: 25, 50, 100, 200, 400, 800 and 1600 kPa. Cover crops decreased the preconsolidation pressure of constructed soils after coal mining and the greatest soil reclamation was obtained with the H. altissima cover crop, where the lowest degree of soil compactness and soil load capacity were observed. Soils cultivated under H. altissima or B. brizantha presented the highest least limiting water range and these two cover crops generated similar soil critical bulk density obtained by least limiting water range and soil load support capacity. (C) 2012 Elsevier B.V. All rights reserved.

Electronic Properties of Water in Liquid Environment. A Sequential QM/MM Study Using the Free Energy Gradient Method

There is a continuous search for theoretical methods that are able to describe the effects of the liquid environment on molecular systems. Different methods emphasize different aspects, and the treatment of both the local and bulk properties is still a great challenge. In this work, the electronic properties of a water molecule in liquid environment is studied by performing a relaxation of the geometry and electronic distribution using the free energy gradient method. This is made using a series of steps in each of which we run a purely molecular mechanical (MM) Monte Carlo Metropolis simulation of liquid water and subsequently perform a quantum mechanical/molecular mechanical (QM/MM) calculation of the ensemble averages of the charge distribution, atomic forces, and second derivatives. The MP2/aug-cc-pV5Z level is used to describe the electronic properties of the QM water. B3LYP with specially designed basis functions are used for the magnetic properties. Very good agreement is found for the local properties of water, such as geometry, vibrational frequencies, dipole moment, dipole polarizability, chemical shift, and spin-spin coupling constants. The very good performance of the free energy method combined with a QM/MM approach along with the possible limitations are briefly discussed.