S. I. Doronin

Multiple-quantum dynamics of one-dimensional nuclear spin systems in solids

Multiple-quantum spin dynamics is studied using analytic and numerical methods for one-dimensional finite linear chains and rings of nuclear spins 1/2 coupled by dipole-dipole interactions. An approximation of dipole-dipole interaction between nearest neighbors having the same constants is used to obtain exact expressions for the intensities of the multiple-quantum coherences in the spin systems studied, which are initially in thermal equilibrium and whose evolution is described by a two-spin two-quantum Hamiltonian. An approximation of nearest neighbors with arbitrary dipole-dipole interaction constants is used to establish a simple relationship between the multiple-quantum dynamics and the dynamics of spin systems with an XY Hamiltonian. Numerical methods are developed to calculate the intensities of multiple-quantum coherences in multiple-quantum NMR spectroscopy. The integral of motion is obtained to expand the matrix of the two-spin two-quantum Hamiltonian into two independent blocks. Using the nearest-neighbor approximation the Hamiltonian is factorized according to different values of the projection operator of the total spin momentum on the direction of the external magnetic field. Results of calculations of the multiple-quantum dynamics in linear chains of seven and eight nuclear spins and a six-spin ring are presented. It is shown that the evolution of the intensities of the lowest-order multiple-quantum coherences in linear chains is accurately described allowing for dipole-dipole interaction of nearest and next-nearest neighbors only. Numerical calculations are used to compare the contributions of nearest and remote spins to the intensities of the multiple-quantum coherences.

Multiple quantum NMR dynamics of spin-12 carrying molecules of a gas in nanopores

We consider the multiple quantum (MQ) NMR dynamics of a gas of spin carrying molecules in nanocavities. MQ NMR dynamics is determined by the residual dipole-dipole interactions which are not averaged completely due to the molecular diffusion in nanopores. Since the averaged nonsecular Hamiltonian describing MQ NMR dynamics depends on only one coupling constant, this Hamiltonian commutes with the square of the total spin angular momentum Î. We use the basis of common eigenstates of Î and the projection of I on the external magnetic field for investigation of MQ NMR dynamics. This approach allows us to study MQ NMR dynamics in systems consisting of several hundreds of spins. The analytical approximation of the stationary profile of MQ coherences is obtained. The analytical expressions for MQ NMR coherence intensities of the five-spin system in a nanopore are found. Numerical investigations allow us to find the dependencies of intensities of MQ coherences on their orders (the profiles of MQ coherences) in systems consisting of 600 spins and even more. It is shown that the stationary MQ coherence profile in the considered system is an exponential one.We consider the multiple quantum (MQ) NMR dynamics of a gas of spin carrying molecules in nanocavities. MQ NMR dynamics is determined by the residual dipole-dipole interactions, which are not averaged completely due to the molecular diffusion in nanopores. Since the averaged nonsecular Hamiltonian describing MQ NMR dynamics depends on only one coupling constant, this Hamiltonian commutes with the square of the total spin angular momentum I2. We use the basis of common eigenstates of I2 and the projection of I on the external magnetic field for investigation of MQ NMR dynamics. This approach allows us to study MQ NMR dynamics in systems consisting of several hundreds of spins. The analytical approximation of the stationary profile of MQ coherences is obtained. The analytical expressions for MQ NMR coherence intensities of the five-spin system in a nanopore are found. Numerical investigations allow us to find the dependencies of intensities of MQ coherences on their orders (the profiles of MQ coherences) ...

Multiple quantum spin dynamics of entanglement

The dynamics of entanglement is investigated on the basis of exactly solvable models of multiple quantum (MQ) NMR spin dynamics. It is shown that the time evolution of MQ coherences of systems of coupled nuclear spins in solids is directly connected with dynamics of the quantum entanglement. We studied analytically the dynamics of entangled states for two- and three-spin systems coupled by the dipole-dipole interaction. In this case the dynamics of the quantum entanglement is uniquely determined by the time evolution of MQ coherences of the second order. The real part of the density matrix describing MQ dynamics in solids is responsible for MQ coherences of the zeroth order while its imaginary part is responsible for the second order. Thus, one can conclude that the dynamics of the entanglement is connected with transitions from the real part of the density matrix to the imaginary one, and vice versa. A pure state which generalizes the Greenberger-Horne-Zeilinger (GHZ) and W states is found. Different measures of the entanglement of this state are analyzed for tripartite systems.

Entanglement in alternating open chains of nuclear spins s = 1/2 with the XY Hamiltonian

Entanglement is studied in an open alternating chain of nuclear spins s = 1/2 with spin-spin couplings in an external magnetic field under the thermodynamic equilibrium conditions. A reduced density matrix has been calculated for an arbitrarily chosen spin pair. The entanglement of the spin pair has been estimated according to the Wootters criterion. The temperature at which an entangled state appears in a chosen pair has been determined. It has been shown that the numerical characteristics of the entanglement are oscillating functions of the position of the spin pair in the chain.

Supercomputer analysis of one-dimensional multiple-quantum dynamics of nuclear spins in solids

Abstract We report the results of supercomputer simulations of multiple-quantum (MQ) NMR dynamics of linear nuclear spin chains of 12–15 spins coupled by the dipole–dipole interactions (DDI). The supercomputer simulations demonstrate that MQ dynamics of linear spin chains exhibits oscillatory behavior. MQ coherence growth in powders of non-interacting linear spin chains is also investigated. We compare the results of the supercomputer simulations in single-crystals and powders with the predictions of a phenomenological Gaussian approximation and the experimental data for MQ NMR dynamics in quasi-one-dimensional spin clusters in apatites.

Multiple quantum NMR dynamics in dipolar ordered spin systems

We investigate analytically and numerically the Multiple Quantum (MQ) NMR dynamics in systems of nuclear spins 1/2 coupled by the dipole-dipole interactions in the case of the dipolar ordered initial state. We suggest two different methods of MQ NMR. One of them is based on the measurement of the dipolar temperature in the quasi-equilibrium state which establishes after the time of order T2 after the MQ NMR experiment. The other method uses an additional resonance 45^0 -pulse after the preparation period of the standard MQ NMR experiment in solids. Many-spin clusters and correlations are created faster in such experiments than in the usual MQ NMR experiments and can be used for the investigation of many-spin dynamics of nuclear spins in solids.

Dipolar temperature and multiple-quantum NMR dynamics in dipolar ordered-spin systems

We investigate analytically and numerically the multiple-quantum (MQ) NMR dynamics in systems of nuclear spins 1/2 coupled by dipole-dipole interactions in the case of the dipolar-ordered initial state. We suggest a new method of MQ NMR based on the measurement of the dipolar temperature in the quasi-equilibrium state, which establishes after the time of order ωloc−1 (ωloc is the dipolar local field) after the MQ NMR experiment. Manyspin clusters and correlations are created faster in such an experiment than in usual MQ NMR experiments and can be used for the investigation of the many-spin dynamics of nuclear spins in solids.

Multiple-quantum nuclear magnetic resonance spin dynamics in disordered rigid chains and rings

Multiple-quantum (MQ) nuclear magnetic resonance (NMR) spin dynamics are investigated in rigid linear chains and rings with nearest neighbor dipole–dipole interactions with different coupling constants due to spatial disorder. It is shown that MQ NMR spectra, for such one-dimensional systems initially at thermal equilibrium followed by evolution under a 2-quantum/2-spin average dipolar Hamiltonian, only consist of 0- and 2-quantum coherences. A new constant of motion for the systems under consideration is found and used in the numerical analysis of MQ NMR spin dynamics to factorize the Hamiltonian into distinct blocks corresponding to different eigenvalues of the constant of motion. Only one of these blocks of dimension N×N (where N is the number of spins) completely determines the MQ NMR spin dynamics. Supercomputer calculations of MQ NMR spin dynamics in rigid linear chains containing up to 1000 spins are presented. The possibility to obtain structural information from the time evolution of MQ coherence...

The multiple quantum NMR dynamics in systems of equivalent spins with a dipolar ordered initial state

The multiple quantum (MQ) NMR dynamics in the system of equivalent spins with the dipolar ordered initial state is considered. The high symmetry of the Hamiltonian responsible for the MQ NMR dynamics (the MQ Hamiltonian) is used to develop analytic and numerical methods for the investigation of the MQ NMR dynamics in systems consisting of hundreds of spins from the “first principles.” We obtain the dependence of the intensities of the MQ NMR coherences on their orders (profiles of the MQ NMR coherences) for systems of 200–600 spins. It is shown that these profiles may be well approximated by exponential distribution functions. We also compare the MQ NMR dynamics in the systems of equivalent spins having two different initial states, the dipolar ordered state and the thermal equilibrium state in a strong external magnetic field.The multiple quantum (MQ) NMR dynamics in the system of equivalent spins with the dipolar ordered initial state is considered. The high symmetry of the Hamiltonian responsible for the MQ NMR dynamics (the MQ Hamiltonian) is used in order to develop the analytical and numerical methods for an investigation of the MQ NMR dynamics in the systems consisting of hundreds of spins from ”the first principles”. We obtain the dependence of the intensities of the MQ NMR coherences on their orders (profiles of the MQ NMR coherences) for the systems of 200 − 600 spins. It is shown that these profiles may be well approximated by the exponential distribution functions. We also compare the MQ NMR dynamics in the systems of equivalent spins having two different initial states, namely the dipolar ordered state and the thermal equilibrium state in the strong external magnetic field.

Entanglement of systems of dipolar coupled nuclear spins at the adiabatic demagnetization.

We consider the adiabatic demagnetization in the rotating reference frame (ADRF) of a system of dipolar coupled nuclear spins s = 1/2 in an external magnetic field. The demagnetization starts with the offset of the external magnetic field (in frequency units) from the Larmor frequency being several times greater than the local dipolar field. For different subsystem sizes, we have found from numerical simulations the temperatures at which subsystems of a one-dimensional nine-spin chain and a plane nine-spin cluster become entangled. These temperatures are of the order of microkelvins and are almost independent of the subsystem size. There is a weak dependence of the temperature on the space dimension of the system.