Plastic flow and dislocation structure at small strains in OFHC copper deformed in tension,torsion and combined tension-torsion

OFHC copper specimens of 39 μm grain size were deformed to small strains (up to 8%) in tension, torsion and combined tension-torsion at 300 K and the resulting dislocation structures, distributions and densities were determined using transmission electron microscopy. Employing the von Mises yield criterion and the plastic-work hypothesis good agreement was obtained for the three testing conditions for (i) equivalent stress $\text{}\text{?}$gs vs equivalent strain $\text{}\text{?}$g3^p curves, (ii) the dislocation structure, distribution and density ρ as a function of $\text{}\text{?}$g3^p, and (iii) $\text{}\text{?}$gs as a function of $\text{ρ}\text{1}\text{2}$. Furthermore, upon comparing the $\text{}\text{?}$gs vs $\text{ρ}\text{1}\text{2}$ curve for polycrystalline copper with the τ_RSS vs $\text{ρ}\text{1}\text{2}$ curve for single crystals, an average Taylor factor M= (σ/τ_RSS) of approximately 3.2 was obtained, which is in good accord with that predicted theoretically for FCC metals. Almost equally good correlations for the stressstrain curves and for the dislocation density were obtained on the basis of maximum shear stress τ_max and maximum shear strain γ^p_max as on the basis of $\text{}\text{?}$gs and $\text{}\text{?}$g3^P. Therefore, the present results do not permit a positive decision on the question whether the dislocation density correlates better with $\text{}\text{?}$gs and $\text{}\text{?}$g3^P or with τ_max and γ^P_max.A single test in which the direction of straining in torsion was reversed yielded a density and distribution of dislocations (and a corresponding value of $\text{}\text{?}$gs) equivalent to those that developed at a smaller strain in unidirectional straining.     

SHG investigations of the magnetization of thin Ni and Co films on Cu(001)

Received: 22 November 1998     

Synthesis and acylation of 2-nitro-11H-dibenzo[b,e][1,4]dioxepin

A one-pot synthesis of the 11H-dibenzo[b,e]1,4]dioxepin ring system from catechol and an o-chlorobenzyl chloride is described. Friedel-Crafts acylation occurs at the 7-position as shown by X-ray analysis.     

Accurate estimation of solvation free energy using polynomial fitting techniques

This report details an approach to improve the accuracy of free energy difference estimates using thermodynamic integration data (slope of the free energy with respect to the switching variable λ) and its application to calculating solvation free energy. The central idea is to utilize polynomial fitting schemes to approximate the thermodynamic integration data to improve the accuracy of the free energy difference estimates. Previously, we introduced the use of polynomial regression technique to fit thermodynamic integration data (Shyu and Ytreberg, J Comput Chem, 2009, 30, 2297). In this report we introduce polynomial and spline interpolation techniques. Two systems with analytically solvable relative free energies are used to test the accuracy of the interpolation approach. We also use both interpolation and regression methods to determine a small molecule solvation free energy. Our simulations show that, using such polynomial techniques and nonequidistant λ values, the solvation free energy can be estimated with high accuracy without using soft‐core scaling and separate simulations for Lennard‐Jones and partial charges. The results from our study suggest that these polynomial techniques, especially with use of nonequidistant λ values, improve the accuracy for ΔF estimates without demanding additional simulations. We also provide general guidelines for use of polynomial fitting to estimate free energy. To allow researchers to immediately utilize these methods, free software and documentation is provided via http://www.phys.uidaho.edu/ytreberg/software . © 2010 Wiley Periodicals, Inc. J Comput Chem, 2010     

Laccase-catalyzed phenol oxidation. Rapid assignment of ring-proton deficient polycyclic benzofuran regioisomers by experimental 1H-13C long-range coupling constants and DFT-predicted product formation

Laccase-catalyzed oxidation of substituted catechols followed by reaction with 4-hydroxy-pyrone/-benzopyrone afforded substituted benzofuran regioisomers whose structures with only two aromatic protons in total prevent a rapid structural assignment. Based on the evaluation of (1)H-(13)C long-range coupling constants a rule of thumb could be deduced for an easy and unambiguous differentiation between the possible regioisomers formed. DFT frontier orbital calculations of the reactants offer an interesting tool to explain the regioselectivity of the key reaction.