arXiv subjects

Sebastian Schulz

Publications and source records attributed to Sebastian Schulz.

21 records · Page 2Linked to original sources

arXiv2020

Femtosecond X-ray emission study of the spin cross-over dynamics in haem proteins

In haemoglobin (consisting of four globular myoglobin-like subunits), the change from the low-spin (LS) hexacoordinated haem to the high spin (HS) pentacoordinated domed form upon ligand detachment and the reverse process upon ligand binding, represent the transition states that ultimately drive the respiratory function. Visible-ultraviolet light has long been used to mimic the ligand release from the haem by photodissociation, while its recombination was monitored using time-resolved infrared to ultraviolet spectroscopic tools. However, these are neither element- nor spin-sensitive. Here we investigate the transition state in the case of Myoglobin-NO (MbNO) using femtosecond Fe Kalpha and Kbeta non-resonant X-ray emission spectroscopy (XES) at an X-ray free-electron laser upon photolysis of the Fe-NO bond. We find that the photoinduced change from the LS (S = 1/2) MbNO to the HS (S = 2) deoxy-myoglobin (deoxyMb) haem occurs in ca. 800 fs, and that it proceeds via an intermediate (S = 1) spin state. The XES observables also show that upon NO recombination to deoxyMb, the return to the planar MbNO ground state is an electronic relaxation from HS to LS taking place in ca. 30 ps. Thus, the entire ligand dissociation-recombination cycle in MbNO is a spin cross-over followed by a reverse spin cross-over process.

physics.chem-ph↗

arXiv2013

Theoretical and numerical study of lamellar eutectoid growth influenced by volume diffusion

We investigate the lamellar growth of pearlite at the expense of austenite during the eutectoid transformation in steel. To begin with, we extend the Jackson-Hunt-type calculation (previously used to analyze eutectic transformation) to eutectoid transformation by accounting for diffusion in all the phases. Our principal finding is that the growth rates in presence of diffusion in all the phases is different as compared to the case when diffusion in growing phases is absent. The difference in the dynamics is described by a factor 'ρ' which comprises of the ratio of the diffusivities of the bulk and the growing phases, along with the ratios of the slopes of the phase co-existence lines. Thereafter, we perform phase-field simulations, the results of which are in agreement with analytical predictions. The phase-field simulations also reveal that diffusion in austenite as well as ferrite leads to the formation of tapered cementite along with an overall increase in the transformation kinetics as compared to diffusion in austenite (only). Finally, it is worth noting that the aim of present work is not to consider the pearlitic transformation in totality, rather it is to isolate and thereby investigate the influence of diffusivity in the growing phases on the front velocity.

cond-mat.mtrl-sci↗

arXiv2012

On the Unlikeliness of Multi-Field Inflation: Bounded Random Potentials and our Vacuum

Based on random matrix theory, we compute the likelihood of saddles and minima in a class of random potentials that are softly bounded from above and below, as required for the validity of low energy effective theories. Imposing this bound leads to a random mass matrix with non-zero mean of its entries. If the dimensionality of field-space is large, inflation is rare, taking place near a saddle point (if at all), since saddles are more likely than minima or maxima for common values of the potential. Due to the boundedness of the potential, the latter become more ubiquitous for rare low/large values respectively. Based on the observation of a positive cosmological constant, we conclude that the dimensionality of field-space after (and most likely during) inflation has to be low if no anthropic arguments are invoked, since the alternative, encountering a metastable deSitter vacuum by chance, is extremely unlikely.

hep-th↗