scholarly journals Modeling Sequence-Specific Polymers Using Anisotropic Coarse-Grained Sites Allows Quantitative Comparison with Experiment

2014 ◽  
Vol 11 (1) ◽  
pp. 303-315 ◽  
Author(s):  
Thomas K. Haxton ◽  
Ranjan V. Mannige ◽  
Ronald N. Zuckermann ◽  
Stephen Whitelam
2017 ◽  
Vol 19 (41) ◽  
pp. 28028-28036 ◽  
Author(s):  
Guglielmo Monaco ◽  
Francesco Aquino ◽  
Riccardo Zanasi ◽  
Wouter Herrebout ◽  
Patrick Bultinck ◽  
...  

Unescapable errors of calculations are taken into account through a model-averaging technique, opening the way to a quantitative comparison with experiment.


Author(s):  
R. E. Ferrell ◽  
G. G. Paulson

The pore spaces in sandstones are the result of the original depositional fabric and the degree of post-depositional alteration that the rock has experienced. The largest pore volumes are present in coarse-grained, well-sorted materials with high sphericity. The chief mechanisms which alter the shape and size of the pores are precipitation of cementing agents and the dissolution of soluble components. Each process may operate alone or in combination with the other, or there may be several generations of cementation and solution.The scanning electron microscope has ‘been used in this study to reveal the morphology of the pore spaces in a variety of moderate porosity, orthoquartzites.


Author(s):  
J. M. Walsh ◽  
K. P. Gumz ◽  
J. C. Whittles ◽  
B. H. Kear

During a routine examination of the microstructure of rapidly solidified IN-100 powder, produced by a newly-developed centrifugal atomization process1, essentially two distinct types of microstructure were identified. When a high melt superheat is maintained during atomization, the powder particles are predominantly coarse-grained, equiaxed or columnar, with distinctly dendritic microstructures, Figs, la and 4a. On the other hand, when the melt superheat is reduced by increasing the heat flow to the disc of the rotary atomizer, the powder particles are predominantly microcrystalline in character, with typically one dendrite per grain, Figs, lb and 4b. In what follows, evidence is presented that strongly supports the view that the unusual microcrystalline structure has its origin in dendrite erosion occurring in a 'mushy zone' of dynamic solidification on the disc of the rotary atomizer.The critical observations were made on atomized material that had undergone 'splat-quenching' on previously solidified, chilled substrate particles.


Author(s):  
P.R. Smith ◽  
W.E. Fowler ◽  
U. Aebi

An understanding of the specific interactions of actin with regulatory proteins has been limited by the lack of information about the structure of the actin filament. Molecular actin has been studied in actin-DNase I complexes by single crystal X-ray analysis, to a resolution of about 0.6nm, and in the electron microscope where two dimensional actin sheets have been reconstructed to a maximum resolution of 1.5nm. While these studies have shown something of the structure of individual actin molecules, essential information about the orientation of actin in the filament is still unavailable.The work of Egelman & DeRosier has, however, suggested a method which could be used to provide an initial quantitative estimate of the orientation of actin within the filament. This method involves the quantitative comparison of computed diffraction data from single actin filaments with diffraction data derived from synthetic filaments constructed using the molecular model of actin as a building block. Their preliminary work was conducted using a model consisting of two juxtaposed spheres of equal size.


Author(s):  
Stuart McKernan

For many years the concept of quantitative diffraction contrast experiments might have consisted of the determination of dislocation Burgers vectors using a g.b = 0 criterion from several different 2-beam images. Since the advent of the personal computer revolution, the available computing power for performing image-processing and image-simulation calculations is enormous and ubiquitous. Several programs now exist to perform simulations of diffraction contrast images using various approximations. The most common approximations are the use of only 2-beams or a single systematic row to calculate the image contrast, or calculating the image using a column approximation. The increasing amount of literature showing comparisons of experimental and simulated images shows that it is possible to obtain very close agreement between the two images; although the choice of parameters used, and the assumptions made, in performing the calculation must be properly dealt with. The simulation of the images of defects in materials has, in many cases, therefore become a tractable problem.


Author(s):  
Wang Zheng-fang ◽  
Z.F. Wang

The main purpose of this study highlights on the evaluation of chloride SCC resistance of the material,duplex stainless steel,OOCr18Ni5Mo3Si2 (18-5Mo) and its welded coarse grained zone(CGZ).18-5Mo is a dual phases (A+F) stainless steel with yield strength:512N/mm2 .The proportion of secondary Phase(A phase) accounts for 30-35% of the total with fine grained and homogeneously distributed A and F phases(Fig.1).After being welded by a specific welding thermal cycle to the material,i.e. Tmax=1350°C and t8/5=20s,microstructure may change from fine grained morphology to coarse grained morphology and from homogeneously distributed of A phase to a concentration of A phase(Fig.2).Meanwhile,the proportion of A phase reduced from 35% to 5-10°o.For this reason it is known as welded coarse grained zone(CGZ).In association with difference of microstructure between base metal and welded CGZ,so chloride SCC resistance also differ from each other.Test procedures:Constant load tensile test(CLTT) were performed for recording Esce-t curve by which corrosion cracking growth can be described, tf,fractured time,can also be recorded by the test which is taken as a electrochemical behavior and mechanical property for SCC resistance evaluation. Test environment:143°C boiling 42%MgCl2 solution is used.Besides, micro analysis were conducted with light microscopy(LM),SEM,TEM,and Auger energy spectrum(AES) so as to reveal the correlation between the data generated by the CLTT results and micro analysis.


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