arXiv subjects

Christoph Otzen

Publications and source records attributed to Christoph Otzen.

3 recordsLinked to original sources

arXiv2026

Iron spin crossover in ferropericlase and its effect on lower-mantle thermal conductivity

Thermal conductivity of Earths lower mantle controls heat transfer across the core-mantle boundary (CMB) and strongly influences mantle convection. We report direct measurements of the thermal conductivity of single-crystal ferropericlase (Mg$_{1-x}$Fe$_x$O, $x = 0.09$-0.13), the second most abundant lower-mantle mineral, using optical laser flash and X-ray free-electron laser heating in diamond-anvil cells up to $\sim2200$~K and 130~GPa. These experiments provide the first conductivity data for ferropericlase at simultaneous lower-mantle pressures and temperatures. A marked reduction in conductivity between 60 and 100~GPa at $\sim1700$~K is consistent with the iron spin crossover. Combined with our previous results for Fe- and Fe,Al-bearing bridgmanite, the data define a lower-mantle conductivity profile that increases with pressure to $\sim10$~W\,m$^{-1}$\,K$^{-1}$ near the CMB, constraining mantle heat flux, plume buoyancy, and long-term geodynamic evolution.

physics.geo-ph↗

arXiv2024

Understanding phase transitions of $α$-quartz under dynamic compression conditions by machine-learning driven atomistic simulations

Characteristic shock effects in silica serve as a key indicator of historical impacts at geological sites. Despite this geological significance, atomistic details of structural transformations under high pressure and shock compression remain poorly understood. This ambiguity is evidenced by conflicting experimental observations of both amorphization and crystallization transitions. Utilizing a newly developed machine-learning interatomic potential, we examine the response of $α$-quartz to shock compression with a peak pressure of 60 GPa over nano-second timescales. We initially observe amorphization before recrystallization into a d-NiAs-structured silica with disorder on the silicon sublattice, accompanied by the formation of domains with partial order of silicon. Investigating a variety of strain conditions enables us to identify the non-hydrostatic stress and strain states that allow the direct diffusionless formation of rosiaite-structured silica.

cond-mat.mtrl-sci↗

arXiv2024

Thermodynamic compatibility of actives encapsulated into PEG-PLA nanoparticles: In Silico predictions and experimental verification

Achieving optimal solubility of active substances in polymeric carriers is of fundamental importance for a number of industrial applications, including targeted drug delivery within the growing field of nanomedicine. However, its experimental optimization using a trial-and-error approach is cumbersome and time-consuming. Here, an approach based on molecular dynamics (MD) simulations and the Flory-Huggins theory is proposed for rapid prediction of thermodynamic compatibility between active species and copolymers comprising hydrophilic and hydrophobic segments. In contrast to similar methods, our approach offers high computational efficiency by employing MD simulations that avoid explicit consideration of the actual copolymer chains. The accuracy of the method is demonstrated for compatibility predictions between pyrene and nile red as model dyes as well as indomethacin as model drug and copolymers containing blocks of poly(ethylene glycol) and poly(lactic acid) in different ratios. The results of the simulations are directly verified by comparison with the observed encapsulation efficiency of nanoparticles prepared by nanoprecipitation.

cond-mat.soft↗