Search results for " Free energy"
showing 10 items of 137 documents
Resonant Kelvin-Helmholtz modes in sheared relativistic flows
2007
Qualitatively new aspects of the (linear and non-linear) stability of sheared relativistic (slab) jets are analyzed. The linear problem has been solved for a wide range of jet models well inside the ultrarelativistic domain (flow Lorentz factors up to 20; specific internal energies $\approx 60c^2$). As a distinct feature of our work, we have combined the analytical linear approach with high-resolution relativistic hydrodynamical simulations, which has allowed us i) to identify, in the linear regime, resonant modes specific to the relativistic shear layer ii) to confirm the result of the linear analysis with numerical simulations and, iii) more interestingly, to follow the instability develo…
NON-LINEAR MECHANICAL, ELECTRICAL AND THERMAL PHENOMENA IN PIEZOELECTRIC CRYSTALS
2003
Mechanical, electrical and thermal phenomena occurring in piezoelectric crystals were examined by non-linear approximation. For this purpose, use was made of the thermodynamic function of state, which describes an anisotropic body. Considered was the Gibbs function. The calculations included strain tensor εij = f(σkl , En, T), induction vector Dm = f(σkl , En, T) and entropy S = f(σkl , En, T) as function of stress σkl , field strength En and temperature difference T. The equations obtained apply to anisotropic piezoelectric bodies provided that the “forces” σkl , En, T acting on the crystal are known. Механічні, електричні та термічні явища у п’єзоелектричних кристалах вивчаються у неліній…
Reference beam dynamics layout for the SC CW heavy ion HELIAC at GSI
2020
Abstract The standalone superconducting continuous wave heavy ion linac HELIAC (HElmholtz LInear ACcelerator) is a common project of GSI Helmholtz Centre for Heavy Ion Research and Helmholtz Institute Mainz (HIM) under key support of Goethe University Frankfurt (IAP) and in collaboration with National Research Nuclear University MEPhI and NRC “Kurchatov Institute” ITEP. In 2017 the first superconducting section of the linac has been successfully commissioned and extensively tested with beam at GSI. The measurements sufficiently present the capability of 216.816 MHz multi-gap Crossbar H-mode (CH) DTL-structures. An acceleration of heavy ions up to the design beam energy and beyond has been r…
A dynamic collimation and alignment system for the Helmholtz linear accelerator
2021
Review of scientific instruments 92(11), 113306 - 113306-9 (2021). doi:10.1063/5.0069824
Stability of Relativistic Hydrodynamical Planar Jets: Linear and Nonlinear Evolution of Kelvin-Helmholtz Modes
2004
Some aspects about the stability of relativistic flows against Kelvin-Helmholtz (KH) perturbations are studied by means of relativistic, hydrodynamical simulations. In particular, we analyze the transition to the fully nonlinear regime and the long-term evolution of two jet models with different specific internal energies.
Spin Transition in Iron Compounds
1984
First-row transition metal complexes with d4 up to d7 electron configuration in octahedral ligand fields (and d8 electron configuration in six-coordinate complexes of lower symmetry) may undergo temperature dependent high spin (HS) ⇌ low spin (LS) transition, provided the ligand field strength (Δ), including low symmetry contributions, becomes comparable in magnitude with the mean spin pairing energy (P). At a critical field strength Δcrit = P, the energy levels of the two spin states cross. This is illustrated in Fig. 1, where a simplified Tanabe-Sugano type energy level diagram for d6 systems (e.g. Fe2+, Co3+) is shown as an example. For weak ligand fields, Δ Δcrit, the LS state1A1g(Oh) b…
Mapping CO diffusion paths in Myoglobin with the Single Sweep Method
2010
The pathways of diffusion and escape of a CO molecule inside and out a myoglobin protein are investigated. Specifically, the three-dimensional potential of mean force (PMF or free energy) of the CO molecule position inside the protein is calculated by using the single-sweep method in concert with fully resolved atomistic simulations in explicit solvent.The results are interpreted under the assumption that the diffusion of the ligand can be modeled as a navigation on the PMF in which the ligand hops between the PMF local minima following the minimum free energy paths (MFEPs) with rates set by the free energy barriers that need to be crossed. We calculate all these quantities --local minima, …
Interfacial tension and interaction parameters
1994
In view of various contradictory theoretical equations relating the interfacial tension σ between phase-separated polymer solutions to the Flory-Huggins interaction parameter of the system, the idea that σ should depend on the extent of the ‘hump’ in the concentration dependence of the Gibbs energy of mixing was studied. This investigation is based on 12 series of σ( T ) measurements reported in the literature and on additional experiments for the system cyclohexane/polystyrene. To quantify the extent of the ‘hump’, a reduced ‘hump energy’ ɛ was introduced and its value calculated for different temperatures from the measured critical data of the systems. The analysis of the entire experimen…
Unraveling the SARS-CoV-2 Main Protease Mechanism Using Multiscale Methods
2020
We present a detailed theoretical analysis of the reaction mechanism of proteolysis catalyzed by the main protease of SARS-CoV-2. Using multiscale simulation methods, we have characterized the interactions established by a peptidic substrate in the active site, and then we have explored the free energy landscape associated with the acylation and deacylation steps of the proteolysis reaction, characterizing the transition states of the process. Our mechanistic proposals can explain most of the experimental observations made on the highly similar ortholog protease of SARS-CoV. We point to some key interactions that may facilitate the acylation process and thus can be crucial in the design of …
On the rearrangement of some Z-arylhydrazones of 3-benzoyl-5-phenylisoxazoles into 2-aryl-4-phenacyl-2H-1,2,3-triazoles: a kinetic study of the subst…
2015
Abstract The rearrangement of eight new Z -arylhydrazones of 3-benzoyl-5-phenylisoxazoles ( 3d – k ) into the relevant 2-aryl-4-phenacyl-2 H -1,2,3-triazoles ( 4d – k ) in dioxane/water solution at different proton concentrations has been quantitatively studied in a wide temperature range (293–333 K). The data collected together with some our previous ones on compounds 3a – c have allowed a deep study of the substituent effects on the course of the rearrangement, thus increasing our knowledge on the Boulton–Katritzky reactions in isoxazole derivatives and on the temperature effects on free energy relationships.