arXiv subjects

Kolja Them

Publications and source records attributed to Kolja Them.

5 recordsLinked to original sources

arXiv2020

Parahydrogen-induced polarization relayed via proton exchange

The sensitivity of NMR and MRI can be boosted via hyperpolarization of nuclear spins. However, current methods are costly, polarization is relatively low, or applicability is limited. Here, we report a new hyperpolarization method combining the low-cost, high polarization of hydrogenative parahydrogen-induced polarization (PHIP) with the flexibility of polarization transfer via proton exchange. The new method can be used to polarize various molecules, including alcohols, water, lactate, and pyruvate. On average, only $\approx$3 mM of a hyperpolarized transfer agent was sufficient to significantly enhance the signal of $\approx$100 mM of target molecules via proton exchange. Thus, hydrogenative parahydrogen-induced hyperpolarization with proton exchange (PHIP-X) provides a new avenue for NMR applications beyond the limits imposed by thermal polarization.

physics.chem-ph↗

arXiv2020

From Molecular Quantum Electrodynamics at Finite Temperatures to Nuclear Magnetic Resonance

The algebraic reformulation of molecular Quantum Electrodynamics (mQED) at finite temperatures is applied to Nuclear Magnetic Resonance (NMR) in order to provide a foundation for the reconstruction of much more detailed molecular structures, than possible with current methods. Conventional NMR theories are based on the effective spin model which idealizes nuclei as fixed point particles in a lattice $L$, while molecular vibrations, bond rotations and proton exchange cause a delocalization of nuclei. Hence, a lot information on molecular structures remain hidden in experimental NMR data, if the effective spin model is used for the investigation. In this document it is shown how the quantum mechanical probability density $\midΨ^β(X)\mid^2$ on $\mathbb{R}^{3n}$ for the continuous, spatial distribution of $n$ nuclei can be reconstructed from NMR data. To this end, it is shown how NMR spectra can be calculated directly from mQED at finite temperatures without involving the effective description. The fundamental problem of performing numerical calculations with the infinite-dimensional radiation field is solved by using a purified representation of a KMS state on a $W^*$-dynamical system. Furthermore, it is shown that the presented method corrects wrong predictions of the effective spin model. It is outlined that the presented method can be applied to any molecular system whose electronic ground state can be calculated using a common quantum chemical method. Therefore, the presented method may replace the effective spin model which forms the basis for NMR theory since 1950.

quant-ph↗

arXiv2013

Towards experimental tests and applications of Lieb-Robinson bounds

Spin-polarized scanning tunneling microscopy is identified as a suitable experimental technique to investigate the quantitative quality of Lieb-Robinson bounds on the signal velocity. The latest, most general bound is simplified and it is shown that there is a discrepancy by a factor of approximately 4 between the corresponding limit speed and some estimated exact velocities in atomic spin chains. The observed discrepancy facilitates conclusions for a further mathematical improvement of Lieb-Robinson bounds. The real signal propagation can be modified with several experimental parameters from which the bounds are independent. This enables the application of Lieb-Robinson bounds as upper limits on the enhancement of the real signal speed for information transport in spintronic devices.

quant-ph↗

arXiv2013

States of Low Energy in Homogeneous and Inhomogeneous, Expanding Spacetimes

We construct states on the algebra of the Klein-Gordon field that minimize the energy density in homogeneous and in inhomogeneous spacetimes, both with compact Cauchy hypersurfaces. The energy density is measured by geodesic observers and smeared over a spacelike slab of spacetime, entirely containing a Cauchy hypersurface and extended in time. We further show that these states are Hadamard states. The present construction generalizes the construction of States of Low Energy in Robertson-Walker spacetimes presented by Olbermann (2007).

gr-qc↗

arXiv2013

Non-equilibrium finite temperature dynamics of magnetic quantum systems: Applications to spin-polarized scanning tunneling microscopy

We calculate the real time non-equilibrium dynamics of quantum spin systems at finite temperatures. The mathematical framework originates from the $C^*$-approach to quantum statistical mechanics and is applied to samples investigated by means of spin-polarized scanning tunneling microscopy. Quantum fluctuations around thermal equilibrium are analyzed and calculated. The time averaged expectation values agree with the time averaged experimental data for magnetization curves. The method is used to investigate the dynamics of a sample for shorter times than the resolution time of the experimental setup. Furthermore, predictions for relaxation times of single spins on metallic and semiconductor surfaces are made. To check the validity of our model we compare our results with experimental data obtained from Fe adatoms on InSb and Co adatoms on Pt(111) and find good agreement. Approximated thermalization is found numerically for the expectation values of the spin operators.

cond-mat.mes-hall↗