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Fixed-node diffusion Monte Carlo (FNDMC) is a stochastic quantum many-body method that has a great potential in electronic structure theory. We examine how FNDMC satisfies exact constraints, linearity and derivative discontinuity of total…
Simultaneous measurement of self-diffusion of iron and nitrogen in amorphous iron nitride (Fe86N14) using secondary ion mass spectroscopy (SIMS) technique has been done. In addition neutron reflectivity (NR) technique was employed to study…
Nuclear Magnetic Resonance (NMR) spectroscopy is a central characterization method for molecular structure elucidation, yet interpreting NMR spectra to deduce molecular structures remains challenging due to the complexity of spectral data…
Diffusion magnetic resonance imaging is an imaging technology designed to probe anatomical architectures of biological samples in an in vivo and non-invasive manner through measuring water diffusion. The contribution of this paper is…
Nuclear magnetic resonance (NMR) diffusion experiments are widely employed as they yield information about structures hindering the diffusion process, e.g. about cell membranes. While it has been shown in recent articles, that these…
Suppose X is a multivariate diffusion process that is observed discretely in time. At each observation time, a transformation of the state of the process is observed with noise. The smoothing problem consists of recovering the path of the…
Diffusion Magnetic Resonance Imaging (dMRI) is an imaging technique with exquisite sensitivity to the microstructural properties of heterogeneous media. The conventionally adopted acquisition schemes involving single pulsed field gradients…
We discuss the manner in which the dynamics of tracer polystyrene chains varies with the concentration of matrix polystyrene chains dissolved in toluene. Using fluorescence correlation spectroscopy and theory, it is shown that the…
We report chain self-diffusion and viscosity data for sodium polystyrene sulfonate (NaPSS) in semidilute salt-free aqueous solutions measured by pulsed field gradient NMR and rotational rheometry respectively. The observed concentration…
We report initial NMR studies of i) xenon gas diffusion in model heterogeneous porous media, and ii) continuous flow laser-polarized xenon gas. Both areas utilize the Pulsed Gradient Spin Echo techniques in the gas-phase, with the aim of…
Diffusion is a prominent source of noise affecting nuclear magnetic resonance at the nanometer scale (nano-NMR), preventing high resolution studies of unpolarized liquid samples. Actively managing diffusion noise through, for example,…
Magnetic resonance imaging (MRI) is the method of choice for noninvasive studies of micrometer-scale structures in biological tissues via their effects on the time/frequency-dependent ("restricted") and anisotropic self-diffusion of water.…
We report on measurements of self-diffusion coefficients in discrete numerical simulations of steady, homogeneous, collisional shearing flows of nearly identical, frictional, inelastic spheres. We focus on a range of relatively high solid…
Nuclear magnetic resonance (NMR) experiments on subnanoliter (sub-nL) volumes are hindered by the limited sensitivity of the detector and the difficulties in positioning and holding such small samples in proximity of the detector. Here, we…
The diffusion/relaxation behavior of polarized spins of pore filling fluid, as often probed by NMR relaxometry, is widely used to extract information on the pore-geometry. Such information is further interpreted as an indicator of the key…
Although Boron nitride (BN) is a well-known compound widely used for engineering and scientific purposes, the phase stability of its polymorphs, one of its most fundamental properties, is still under debate. The ab initio determination of…
Scanning probe microscopy (SPM) has been extensively applied to probe interfacial water in many interdisciplinary fields but the disturbance of the probes on the hydrogen-bonding structure of water has remained an intractable problem. Here…
Binary mixtures of water with lower alcohols display non-linear phase behaviour upon mixing which are attributed to potential cluster formation at molecular level. Unravelling such elusive structures requires the investigation of…
Accurately analyzing NMR and MRI diffusion experimental data relies on the theoretical expression used for signal attenuation or phase evolution. In a complex system, the encountered magnetic field is often inhomogeneous, which may be…
The diffusion of molecules on interstellar grain surfaces is one of the most important driving forces for the molecular complexity in the interstellar medium. Due to the lack of laboratory measurements, astrochemical modeling of grain…