Nature and strength of C-H center dot center dot center dot O interactions involving formyl hydrogen atoms: computational and experimental studies of small aldehydes

Structural and electronic properties of C-H center dot center dot center dot O contacts in compounds containing a formyl group are investigated from the perspective of both hydrogen bonding and dipole-dipole interactions, in a systematic and graded approach. The effects of a-substitution and self-association on the nature of the formyl H-atom are studied with the NBO and AIM methodologies. The relative dipole-dipole contributions in formyl C-H center dot center dot center dot O interactions are obtained for aldehyde dimers. The stabilities and energies of aldehyde clusters (dimer through octamer) have been examined computationally. Such studies have an implication in crystallization mechanisms. Experimental X-ray crystal structures of formaldehyde, acrolein and N-methylformamide have been determined in order to ascertain the role of C-H center dot center dot center dot O interactions in the crystal packing of formyl compounds.

Size-dependent cohesive energy and melting of non-spherical nanoparticles

All most all theoretical models assume spherical nanoparticles. However, thermodynamic properties of non-spherical nanoparticles are the subject of recent interests. In this article, we have discussed the size-dependent cohesive energy and melting of non-spherical nanoparticles based on liquid-drop model. The surface to volume ratio is different for different shapes of nanoparticles and as a consequence, the variation of cohesive energy and melting of non-spherical nanoparticles is different from that of spherical case. By analyzing the reported experimental results, it has been observed that liquid-drop model can be used to understand the size-dependent cohesive energy and melting of non-spherical nanoparticles.

An experimental study on fracture process zone in high strength concrete beams

An attempt has been made to experimentally investigate the fracture process zone (FPZ) using Acoustic Emission (AE) method in High Strength Concrete (HSC) beams subjected to monotonically increasing load. Stress waves are released during the fracture process in materials, which cause acoustic emissions. AE energy released during the fracture of notched HSC beam specimens during Three Point Bend (TPB) tests is measured and is used to investigate the FPZ in the notched HSC beams having 28-day compressive strength of 78.0 MPa. The specimens are tested by Material Testing System (MTS) of 1200 KN capacity employing Crack Mouth Opening Displacement (CMOD) control at the rate of 0.0004 mmlsec in accordance with RILEM recommendations. A brief review on AE technique applied to concrete fracture is presented. The fracture process zone developed and the AE energy released during the fracture process in high strength concrete beam specimens are presented and discussed. It was observed that AE events containing higher energy are located around the notch tip. It may be possible to relate AE energy to fracture energy of concrete.

Enhancement of Strength of Soft Soils with Fly ash and Lime

Disposal of large quantities of fly ash poses a major environmental problem. To enhance its utilization, fly ash is considered for stabilizing of expansive soft soils. Improving the strength of soil, which is of major importance, depends on the pozzolanic nature of fly ash. Fly ashes with high pozzolanic reactivity are widely used but those with less pozzolanic reactivity are greatly inhibited. As the strength development in natural expansive soil considered in this investigation is very less with different percentages of fly ash, an attempt is made to increase the same by addition of lime along with fly ash. Based on several tests conducted, the optimum lime contents for fly ash and soils are 5% and 8% respectively. The strength of compacted soil with different fly ash contents of 10 to 40% with lime contents of 5% and 8% are determined after curing for different periods. The strength improvement for any soil-fly ash mixture, which is substantial with 5% of lime, is further improved with 8% of lime. The strength of soil-fly ash mixtures with any lime content increases with curing period.

Strength of lime-fly ash compacts using different curing techniques and gypsum additive

Lime-fly ash mixtures are exploited for the manufacture of fly ash bricks finding applications in load bearing masonry. Lime-pozzolana reactions take place at a slow pace under ambient temperature conditions and hence very long curing durations are required to achieve meaningful strength values. The present investigation examines the improvements in strength development in lime-fly ash compacts through low temperature steam curing and use of additives like gypsum. Results of density-strength-moulding water content relationships, influence of lime-fly ash ratio, steam curing and role of gypsum on strength development, and characteristics of compacted lime-fly ash-gypsum bricks have been discussed. The test results reveal that (a) strength increases with increase in density irrespective of lime content, type of curing and moulding water content, (b) optimum lime-fly ash ratio yielding maximum strength is about 0.75 in the normal curing conditions, (c) 24 h of steam curing (at 80A degrees C) is sufficient to achieve nearly possible maximum strength, (d) optimum gypsum content yielding maximum compressive strength is at 2%, (e) with gypsum additive it is possible to obtain lime-fly ash bricks or blocks having sufficient strength (> 10 MPa) at 28 days of normal wet burlap curing.

Designing copper-zirconium based nanowires for improving yield strength and plasticity by configuring surface atoms

Epitaxial-Bain-Path and Uniaxial-Bain-Path studies reveal that a B2-CuZr nanowire with Zr atoms on the surface is energetically more stable compared to a B2-CuZr nanowire with Cu atoms on the surface. Nanowires of cross-sectional dimensions in the range of similar to 20-50 are considered. Such stability is also correlated with the initial state of stress in the nanowires. It is also demonstrated here that a more stable structure, i.e., B2-CuZr nanowire with Zr atoms at surface shows improved yield strength compared to B2-CuZr nanowire with Cu atoms at surface site, over range of temperature under both the tensile and the compressive loadings. Nearly 18% increase in the average yield strength under tensile loading and nearly 26% increase in the averaged yield strength under compressive loading are observed for nanowires with various cross-sectional dimensions and temperatures. It is also observed that the B2-CuZr nanowire with Cu atom at the surface site shows a decrease in failure/plastic strain with an increase in temperature. On the other hand, B2-CuZr nanowires with Zr at the surface site shows an improvement in failure/plastic strain, specially at higher temperature as compared to the B2-CuZr nanowires which are having Cu atoms at the surface site. Finally, a possible design methodology for an energetically stable nano-structure with improved thermo-mechanical properties via manipulating the surface atom configuration is proposed.

Studies on hydrogen-bonds .4. proposed working criteria for assessing qualitative strength of hydrogen-bonds

The data obtained in the earlier parts of this series for the donor and acceptor end parameters of N-H. O and O-H. O hydrogen bonds have been utilised to obtain a qualitative working criterion to classify the hydrogen bonds into three categories: “very good” (VG), “moderately good” (MG) and weak (W). The general distribution curves for all the four parameters are found to be nearly of the Gaussian type. Assuming that the VG hydrogen bonds lie between 0 and ± la, MG hydrogen bonds between ± 1s̀ and ± 2s̀, W hydrogen bonds beyond ± 2s̀ (where s̀ is the standard deviation), suitable cut-off limits for classifying the hydrogen bonds in the three categories have been derived. These limits are used to get VG and MG ranges for the four parameters 1 and θ (at the donor end) and ± and ± (at the acceptor end). The qualitative strength of a hydrogen bond is decided by the cumulative application of the criteria to all the four parameters. The criterion has been further applied to some practical examples in conformational studies such as α-helix and can be used for obtaining suitable location of hydrogen atoms to form good hydrogen bonds. An empirical approach to the energy of hydrogen bonds in the three categories has also been presented.