X-ray studies on crystalline complexes involving amino acids and peptides. Part XIV: Closed conformation and head-to-tail arrangement in a new crystal form of L-histidine L-aspartate monohydrate

A new form of L-histidine L-aspartate monohydrate crystallizes in space group P22 witha = 5.131(1),b = 6.881(1),c= 18.277(2) Å,β= 97.26(1)° and Z = 2. The structure has been solved by the direct methods and refined to anR value of 0.044 for 1377 observed reflections. Both the amino acid molecules in the complex assume the energetically least favourable allowed conformation with the side chains staggered between the α-amino and α-scarboxylate groups. This results in characteristic distortions in some bond angles. The unlike molecules aggregate into alternating double layers with water molecules sandwiched between the two layers in the aspartate double layer. The molecules in each layer are arranged in a head-to-tail fashion. The aggregation pattern in the complex is fundamentally similar to that in other binary complexes involving commonly occurring L amino acids, although the molecules aggregate into single layers in them. The distribution of crystallographic (and local) symmetry elements in the old form of the complex is very different from that in the new form. So is the conformation of half the histidine molecules. Yet, the basic features of molecular aggregation, particularly the nature and the orientation of head-to-tail sequences, remain the same in both the forms. This supports the thesis that the characteristic aggregation patterns observed in crystal structures represent an intrinsic property of amino acid aggregation.

A simple and inexpensive technique to study the flammability of polymers

A simple and inexpensive technique is described for the study of flammability of polymers, wherein the samples can be weighed continuously during their combustion in controlled atmosphere. The mass versus time curves for burning and quenching process in polystyrene samples are discussed. The experimental data indicates the efficiency of Monoammonium phosphate and ammonium halides in quenching of polystyrene.

On the decomposition of ? phase in some rapidly quenched titanium-eutectoid alloys

The decomposition of the beta phase in rapidly quenched Ti-2.8 at. pet Co, Ti-5.4 at. pet Ni, Ti-4.5 at. pet, and 5.5 at. pet Cu alloys has been investigated by electron microscopy. During rapid quenching, two competitive phase transformations, namely martensitic and eutectoid transformation, have occurred, and the region of eutectoid transformation is extended due to the high cooling rates involved. The beta phase decomposed into nonlamellar eutectoid product (bainite) having a globular morphology in Ti-2.8 pet Co and Ti-4.5 pet Cu (hypoeutectoid) alloys. In the near-eutectoid Ti-5.5 pet Cu alloy, the decomposition occurred by a lamellar (pearlite) type, whereas in Ti-5.4 pct Ni (hypereutectoid), both morphologies were observed. The interfaces between the proeutectoid alpha and the intermetallic compound in the nonlamellar type as well as between the proeutectoid alpha and the pearlite were often found to be partially coherent. These findings are in agreement with the Lee and Aaronson model proposed recently for the evolution of bainite and pearlite structures during the solid-state transformations of some titanium-eutectoid alloys. The evolution of the Ti2Cu phase during rapid quenching involved the formation of a metastable phase closely related to an ''omega-type'' phase before the equilibrium phase formed. Further, the lamellar intermetallic compound Ti2Cu was found to evolve by a sympathetic nucleation process. Evidence is established for the sympathetic nucleation of the proeutectoid alpha crystals formed during rapid quenching.

Tie lines and activities in the system NiO-MgO-SiO2 at 1373 K

The isothermal section of the phase diagram for the system NiO-MgO-SiO2 at 1373 K is established, The tie lines between (NiXMg1-X)O solid solution with rock salt structure and orthosilicate solid solution (NiYMg1-Y)Si0.5O2 and between orthosilicate and metasilicate (NiZMg1-Z)SiO3 crystalline solutions are determined using electron probe microanalysis (EPMA) and lattice parameter measurement on equilibrated samples, Although the monoxides and orthosilicates of Ni and Mg form a continuous range of solid solutions, the metasilicate phase exists only for 0 < Z < 0.096, The activity of NiO in the rock salt solid solution is determined as a function of composition and temperature in the range of 1023 to 1377 K using a solid state galvanic cell, The Gibbs energy of mixing of the monoxide solid solution can be expressed by a pseudo-subregular solution model: Delta G(ex) = X(1 - X)[(-2430 + 0.925T)X + (-5390 + 1.758T)(1 - X)] J/mol, The thermodynamic data for the rock salt phase are combined with information on interphase partitioning of Ni and Mg to generate the mixing properties for the orthosilicate and the metasilicate solid solutions, The regular solution model describes the orthosilicate and the metasilicate solid solutions at 1373 K within experimental uncertainties, The regular solution parameter Delta G(ex)/Y(1 - Y) is -820 (+/-70) J/mol for the orthosilicate solid solution, The corresponding value for the metasilicate solid solution is -220 (+/-150) J/mol, The derived activities for the orthosilicate solid solution are discussed in relation to the intracrystalline ion exchange equilibrium between M1 and M2 sites. The tie line information, in conjunction with the activity data for orthosilicate and metasilicate solid solutions, is used to calculate the Gibbs energy changes for the intercrystalline ion exchange reactions, Combining this with the known data for NiSi0.5O2, Gibbs energies of formation of MgSi0.5O2, MgSiO3, and metastable NiSiO3 are calculated, The Gibbs energy of formation of NiSiO3, from its component oxides, is equal to 7.67 (+/-0.6) kJ/mol at 1373 K.

Non-interferometric methods of phase estimation for application in optical tomography

We describe here two non-interferometric methods for the estimation of the phase of transmitted wavefronts through refracting objects. The phase of the wavefronts obtained is used to reconstruct either the refractive index distribution of the objects or their contours. Refraction corrected reconstructions are obtained by the application of an iterative loop incorporating digital ray tracing for forward propagation and a modified filtered back projection (FBP) for reconstruction. The FBP is modified to take into account non-straight path propagation of light through the object. When the iteration stagnates, the difference between the projection data and an estimate of it obtained by ray tracing through the final reconstruction is reconstructed using a diffraction tomography algorithm. The reconstruction so obtained, viewed as a correction term, is added to the estimate of the object from the loop to obtain an improved final refractive index reconstruction.

Bounds on Probability of Error Due to Co-Channel Interference

Upper bounds on the probability of error due to co-channel interference are proposed in this correspondence. The bounds are easy to compute and can be fairly tight.

Basis pursuit deconvolution for improving model-based reconstructed images in photoacoustic tomography

The model-based image reconstruction approaches in photoacoustic tomography have a distinct advantage compared to traditional analytical methods for cases where limited data is available. These methods typically deploy Tikhonov based regularization scheme to reconstruct the initial pressure from the boundary acoustic data. The model-resolution for these cases represents the blur induced by the regularization scheme. A method that utilizes this blurring model and performs the basis pursuit deconvolution to improve the quantitative accuracy of the reconstructed photoacoustic image is proposed and shown to be superior compared to other traditional methods via three numerical experiments. Moreover, this deconvolution including the building of an approximate blur matrix is achieved via the Lanczos bidagonalization (least-squares QR) making this approach attractive in real-time. (C) 2014 Optical Society of America