Stress–strain relations for hydrogels under multiaxial deformation

Constitutive equations are derived for the elastic response of swollen elastomers and hydrogels under an arbitrary deformation with finite strains. An expression is developed for the free energy density of a polymer network based on the Flory concept of flexible chains with constrained junctions and solvent-dependent reference configuration. The importance of introduction of a reference configuration evolving under swelling is confirmed by the analysis of experimental data on nanocomposite hydrogels subjected to swelling and drying. Adjustable parameters in the stress–strain relations are found by fitting observations on swollen elastomers, chemical gels (linked by covalent bonds and sliding cross-links), and physical gels under uniaxial stretching, equi-biaxial tension, and pure shear. Good agreement is demonstrated between the observations and results of numerical simulation. A pronounced difference is revealed between the effect of solvent content on elastic moduli of chemical and physical gels.     

Thermo-viscoelastic and viscoplastic behavior of high-density polyethylene

Observations are reported on high-density polyethylene in uniaxial tensile tests with constant strain rates and relaxation tests at various temperatures ranging from 25 to 90 °C. A constitutive model is derived for the nonlinear viscoelastic and viscoplastic behavior of semi-crystalline polymers at three-dimensional deformations. Adjustable parameters in the stress–strain relations are found by fitting the experimental data. It is demonstrated that (i) the model correctly approximates the observations and (ii) material parameters are independent of strain rate and change consistently with temperature.     

Coupled cluster calculation of the n --> pi* electronic transition of acetone in aqueous solution

The combined linear response coupled cluster/molecular mechanics (CC/MM) scheme including mutual polarization effects in the coupling Hamiltonian is applied together with supermolecular CC methods to the study of the gas-to-aqueous solution blue shift of the n --> pi* excitation energy in acetone. The aug-cc-pVDZ basis set is found to be adequate for the calculation of this excitation energy. In the condensed phase, the shift in the excitation energy is obtained by statistical averaging over 800 solute-solvent configurations extracted from a molecular dynamics simulation. We find the shift to be around 1100-1200 cm(-1) depending on the specific model used to describe solvent polarization. The importance of including explicit polarization in both the molecular dynamics simulation as well as the CC/MM calculations is emphasized. Furthermore, the significant dependence of the excitation energy on the CO bond length of acetone is discussed.     

A second quantization formulation of multimode dynamics

A new formalism for calculating and analyzing many-mode quantum dynamics is presented. The formalism is similar in spirit to the second quantization formulation of electronic structure theory. The similarity means that similar techniques can be employed for calculating the many-mode nuclear wave function. As a consequence a new formulation of the vibrational self-consistent-field (VSCF) method can be developed. Another result is that the formalism opens up for the construction of new methods that go beyond the VSCF level. A vibrational coupled cluster (VCC) theory is constructed using the new formalism. The size-extensivity concept is introduced in the context of multimode wave functions and the size extensivity of approximate VCC methods is illustrated in comparison with the non-size-extensive vibrational configuration interaction method.     

An approximate theory for bunched solitons on finite Josephson tunnel junctions

An approximate hamiltonian theory is used to predict critical bias currents for the transition from bunched to symmetric soliton modes on Josephson junctions of finite length, recently observed experimentally and numerically.