Modern materials processing applications and technologies often occur far from equilibrium. To this end, the processing of complex materials such as polymer melts and nanocomposites generally occurs under strong deformations and flows, conditions under which equilibrium thermodynamics does not apply. As a result, the ability to determine the nonequilibrium thermodynamic properties of polymeric ...

Hairpin polyamides are synthetic ligands for sequence-specific recognition in the minor groove of doublehelical DNA. A thermodynamic characterization of the DNAbinding properties exhibited by a six-ring hairpin polyamide, ImPyPy-g-PyPyPy-b-Dp (where Im 5 imidazole, Py 5 pyrrole, g 5 g-aminobutyric acid, b 5 b-alanine, and Dp 5 dimethylaminopropylamide), reveals an '1-2 kcalymol greater affinity...

Hairpin polyamides are synthetic ligands for sequence-specific recognition in the minor groove of double-helical DNA. A thermodynamic characterization of the DNA-binding properties exhibited by a six-ring hairpin polyamide, ImPyPy-gamma-PyPyPy-beta-Dp (where Im = imidazole, Py = pyrrole, gamma = gamma-aminobutyric acid, beta = beta-alanine, and Dp = dimethylaminopropylamide), reveals an approxi...

The density-matrix renormalization group (DMRG) applied to transfer matrices allows it to calculate static as well as dynamical properties of onedimensional quantum systems at finite temperature in the thermodynamic limit. To this end the quantum system is mapped onto a two-dimensional classical system by a Trotter-Suzuki decomposition. Here we discuss two different mappings: The standard mappi...

Thermodynamic equilibrium in multicomponent solids subject to mechanical stresses is a complex nonlinear problem whose exact solution requires extensive computations. A few decades ago, Larché and Cahn proposed a linearized solution of the mechanochemical equilibrium problem by introducing the concept of open system elastic coefficients [Acta Metall. 21, 1051 (1973)]. Using the Ni-Al solid solu...

Theoretical study of the electronic structure, NonLinear Optical (NLO) properties, and natural bonding orbital (NBO) analysis of 18-crown-6were investigated using Density Functional Theory (DFT) calculations at the B3LYP/6-311G (d,p) level of theory. The optimized structure is a nonlinear compound indicated from the dihedral angles.  Natural bonding orbital analys...

DREAM (also known as K(+) channel interacting protein 3 and calsenilin) is a calcium binding protein and an active modulator of KV4 channels in neuronal cells as well as a novel Ca(2+)-regulated transcriptional modulator. DREAM has also been associated with the regulation of Alzheimer's disease through the prevention of presenilin-2 fragmentation. Many interactions of DREAM with its binding par...

This work has considered the intrinsic influence of bond energy on the macroscopic, thermodynamic, and mechanical properties of crystalline materials. A general criterion is proposed to evaluate the properties of nanocrystalline materials. The interrelation between the thermodynamic and mechanical properties of nanomaterials is presented and the relationship between the variation of these prope...