Search results for "lattice [perturbation theory]"
showing 10 items of 139 documents
1H NMR study of dynamical inequivalence of cations in [C(NH2)3]3Sb2Cl9
2001
Abstract The proton NMR second moment and spin–lattice relaxation time have been studied for polycrystalline tris-guanidinium nonachlorodiantimonate(III) in a wide temperature range. The C 3 reorientation of two types of the cations, hindered by very different potential barriers (20.5 and 54.5 kJ/mol) has been revealed. An unusually large dynamical inequivalence of two cations evidently reflects their different crystalline environments.
1977
Solutions of chain- (PS-d3) and phenyl ring (PS-d5) deuterated polystyrenes in perdeuterated PS-d8 have been investigated with 1H and 2D NMR relaxation and wide line methods. The intra- and intermolecular parts of the 1H second moments at −100°C are 3,7 G2 and 2,0 G2, respectively, for PS-d3, and 14,7 G2 and ca. 0 G2, respectively, for PS-d5. The intermolecular contribution to the 1H spin lattice relaxation rate, determined at 55 MHz between 150°C and 250°C, is about one third of the total rate in PS-d3, and negligible in PS-d5. We suggest that this contribution is caused by rotational fluctuations of the intermolecular H H vectors. The intramolecular 1H- and 2D-relaxation rates indicate th…
High-field nuclear spin relaxation in liquids and solids
1990
The authors generalise the standard theory of nuclear spin relaxation to situations in which the Markovian approximation is not applicable. Expressions for generalised frequency-dependent spin relaxation functions are presented. They show that under high-field conditions the relaxation of longitudinal magnetisation is exponential independent of the particular time dependence of the correlation functions.
X-ray diffraction, optical birefringence, and87Rb nuclear magnetic resonance spectroscopy of the paraelectric and antiferroelectric phases of Rb3DxH1…
2002
The antiferroelectric (AFE) phase transition of Rb3DxH1-x(SO4)2 was studied using x-ray diffraction, optical birefringence, and nuclear magnetic resonance. The orientation dependence of the resonance lines deduced from the quadrupole-perturbed 87Rb nuclear magnetic resonance of Rb3D(SO4)2 single crystals indicates slight deviations from the monoclinic symmetry in the paraelectric and the AFE phases. The dynamical critical exponents as deduced from measurements of the spin-lattice relaxation times depend on the deuteron concentration. Additionally, we have carried out x-ray single-crystal diffraction as well as optical birefringence measurements and find clear evidence for a structural phase…
Disorder in molecular crystals justified with the help of statistical mechanics: a case of two enantiomer solid solutions
2019
An elegant statistical mechanics approach has been exploited in combination with accurate quantum chemical calculations to justify the disorder in two previously reported racemic solids. Generated canonical ensembles and performed lattice energy calculations show that the disorder in the studied systems of small organic enantiomer molecules can be modelled with great accuracy. Ensemble averages fully correspond to the disordered structure models repeatedly obtained in X-ray diffraction studies. The present work not only demonstrates that disorder and its extent in molecular crystals can be theoretically calculated, but also explains from a thermodynamic point of view the origins of the rare…
A noncentrosymmetric crystal structure of a zwitterionic compound, pyridinium 5,7-dihydro-5,7-dioxo-6H-cyclopenta[b]pyridin-6-ylide, realized by weak…
2009
Abstract Crystal structures of pyridinium 1,3-dihydro-1,3-dioxo-2 H -inden-2-ylide (PI) of a zwitterionic molecule and its nitrogen substituted compounds, 4N-PI and 5N-PI, were solved with X-ray diffraction analyses. Whereas PI and 5N-PI showed centrosymmetric crystal structures, 4N-PI demonstrated a noncentrosymmetric crystal structure where all the molecules orient to almost the same direction. To elucidate the stability of such a polarized structure, we examined interatomic close contacts among the nearest neighbor molecules in the crystals and calculated intermolecular interaction energies with relation to those contacts. As a result, the noncentrosymmetric crystal structure of 4N-PI tu…
Simulations of non-spherical particles suspended in a shear flow
2000
The lattice-Boltzmann method was used to investigate the effects of the shape and concentration of the particles on the rheological properties of non-Brownian suspensions for non-zero Reynolds numbers. Several case studies were analyzed and the methods used were found to give accurate predictions for these systems. The viscosity of suspensions of both spherical and non-spherical particles was determined as functions of shear rate and concentration of particles. It was shown that, for high shear rates, shear thickening appears. This phenomenon is particularly pronounced for particles of irregular shape.
On Formations of Finite Groups with the Wielandt Property for Residuals
2001
Abstract Given two subgroups U, V of a finite group which are subnormal subgroups of their join 〈U, V〉 and a formation F , in general it is not true that 〈U, V〉 F = 〈U F , V F 〉. A formation is said to have the Wielandt property if this equality holds universally. A formation with the Wielandt property must be a Fitting class. Wielandt proved that the most usual Fitting formations (e.g., nilpotent groups and π-groups) have the Wielandt property. At present, neither a general satisfactory result on the universal validity of the Wielandt property nor a counterexample is known. In this paper a criterion for a Fitting formation to have the Wielandt property is given. As an application, it is p…
Modulational instability and two-dimensional dynamical structures
2008
A process of nonlinear structure formation on a two-dimensional lattice is proposed. The basic model consists of a two-dimensional lattice equipped at each node with a molecule or dipole rotating in the lattice plane. The interactions involved in the model are reduced to a periodic lattice. Such a discrete system can be applied to the problem of molecule adsorption on a substrate crystal surface, for instance. The continuum approximation of the model leads to a 2-D sine-Gordon system including nonlinear couplings, which itself can be reduced to a 2-D nonlinear Schrodinger equation in the low amplitude limit. Spatio-temporal structure formation is investigated by means of numerical simulatio…
Ab initiocomputational study on the lattice thermal conductivity of Zintl clathrates[Si19P4]Cl4andNa4[Al4Si19]
2016
The lattice thermal conductivity of silicon clathrate framework ${\mathrm{Si}}_{23}$ and two Zintl clathrates, $[{\mathrm{Si}}_{19}{\mathrm{P}}_{4}]{\mathrm{Cl}}_{4}$ and ${\mathrm{Na}}_{4}[{\mathrm{Al}}_{4}{\mathrm{Si}}_{19}]$, is investigated by using an iterative solution of the linearized Boltzmann transport equation in conjunction with ab initio lattice dynamical techniques. At 300 K, the lattice thermal conductivities for ${\mathrm{Si}}_{23}, [{\mathrm{Si}}_{19}{\mathrm{P}}_{4}]{\mathrm{Cl}}_{4}$, and ${\mathrm{Na}}_{4}[{\mathrm{Al}}_{4}{\mathrm{Si}}_{19}]$ were found to be 43 W/(m K), 25 W/(m K), and 2 W/(m K), respectively. In the case of ${\mathrm{Na}}_{4}[{\mathrm{Al}}_{4}{\mathrm…