Reconstructing the relaxation dynamics induced by an unknown heat bath

In quantum state tomography, one potential source of error is uncontrolled contact of the system with a heat bath whose detailed properties are not known, and whose impact on the system moreover varies between different runs of the experiment. Precisely these variations provide a handle for reconstructing the system?s effective relaxation dynamics. I propose a pertinent estimation scheme which is based on a steepest-descent ansatz and maximum likelihood. After reconstructing the relaxation dynamics, the original quantum state of the system can be constrained to a curve in state space.     

Competitive Coordination of Chloride and Fluoride Anions Towards Trivalent Lanthanide Cations (La3+ and Nd3+) in Molten Salts

Molten salt electrolysis is a vital technique to produce high-purity lanthanide metals and alloys. However, the coordination environments of lanthanides in molten salts, which heavily affect the related redox potential and electrochemical properties, have not been well elucidated. Here, the competitive coordination of chloride and fluoride anions towards lanthanide cations (La³⁺ and Nd³⁺) is explored in molten LiCl-KCl-LiF-LnCl₃ salts using electrochemical, spectroscopic, and computational approaches. Electrochemical analyses show that significant negative shifts in the reduction potential of Ln³⁺ occur when F⁻ concentration increases, indicating that the F⁻ anions interact with Ln³⁺ via substituting the coordinated Cl⁻ anions, and confirm [LnCl_xF_y]^3−x−y (y_max=3) complexes are prevailing in molten salts. Spectroscopic and computational results on solution structures further reveal the competition between Cl⁻ and F⁻ anions, which leads to the formation of four distinct Ln(III) species: [LnCl₆]³⁻, [LnCl₅F]³⁻, [LnCl₄F₂]³⁻ and [LnCl₄F₃]⁴⁻. Among them, the seven-coordinated [LnCl₄F₃]⁴⁻ complex possesses a low-symmetry structure evidenced by the pattern change of Raman spectra. After comparing the polarizing power (Z/r) among different metal cations, it was concluded that Ln−F interaction is weaker than that between transition metal and F⁻ ions.     

Impacts of air pressure on the evolution of nanosecond pulse discharge products

Based on the nonequilibrium plasma dynamics of air discharge, a dynamic model of zero-dimensional plasma is established by combining the component density equation, the Boltzmann equation, and the energy transfer equation. The evolution properties of nanosecond pulse discharge (NPD) plasma under different air pressures are calculated. The results show that the air pressure has significant impacts on the NPD products and the peak values of particle number density for particles such as O atoms, O3 molecules, N2(A3) molecules in excited states, and NO molecules. It increases at first and then decreases with the increase of air pressure. On the other hand, the peak values of particle number density for N2(B3) and N2(C3) molecules in excited states are only slightly affected by the air pressure.     

Hybrid Particle–Continuum Simulations of Polymer Brushes in Shear Flow

A hybrid particle–continuum method is used to study the shear flow confined between two opposing walls, one of which is coated with polymer chains. Molecular dynamics (MD) is used in the particle region near the brush and Navier–Stokes (NS) equations are applied in the remaining region where the continuum assumption holds. The information exchange from the continuum region to the particle region is implemented using the constrained particle dynamics. Both Couette shear flow and oscillatory flow are considered in the present work. The effect of the shear flow on the conformational characteristics of polymer brushes is analyzed. In the overlap region, the velocities obtained from MD simulations are smoothly connected with those from NS equations. Our investigations demonstrate that the hybrid particle–continuum model is valid in exploring the shear behavior of polymer brushes.     

Long-time simulation of a highly oscillatory Vlasov equation with an exponential integrator

We change a previous time-stepping algorithm for solving a multi-scale Vlasov–Poisson system within a Particle-In-Cell method, in order to perform accurate long-time simulations. As an exponential integrator, the new scheme allows us to use large time steps compared to the size of the oscillations in the solution.     

Highly Selective Zeolite Topologies for Flue Gas Separation

The separation of carbon dioxide from flue gas is essential for the reduction of greenhouse gas emissions. In adsorptive methods, the challenge lies in the choice of suitable porous materials. Among all zeolite topologies, a number of adsorbents with pore dimensions in the range of the guest molecules were identified to allow an excellent separation by diffusion, and MRE and AFO zeolite topologies appear to be the best candidates based on equilibrium adsorption. Also, it was found that the behavior of this gas mixture in DFT and APD zeolites differed from the normal behavior.     

Computational analysis of glycolytic reaction in open spatial reactor

We consider the computational analysis of processes within the spatially-distributed model simulating the glycolytic reaction taking place in the one-side fed open chemical reactor. The main point of the simulation is the decomposition of the reaction–diffusion system into unidirectional reaction in a bulk supplied by feedback terms stated as boundary conditions on the lower boundary of the reactor, i.e. the unique plane where an exchange with an outer medium is possible within the real experimental situation. Analysis of the curvature of the reagents distribution curves proves kinematic character of the observed lateral waves corresponding to the picture of experimentally observed glycolytic traveling waves. At the same time, their origin relates to diffusion of the reagents in a vertical cross-section of the reactor. Study of the solutions for the concerned reaction–diffusion model in the case of stochastically different diffusion coefficients reveals the Turing structures.     

Modeling and numerical simulation of the resistance spot welding of zinc coated steel sheets using rounded tip electrode: Analysis of required conditions

This paper investigates the essential conditions to improve the accuracy of a resistance spot welding computational study of advanced zinc coated steel sheets using rounded tip electrode. An experimental analysis is performed to highlight the required considerations for a suitable simulation. A sequential Electrical-Thermal-Metallurgical and Mechanical (ETMM) finite element analysis with appropriate precautions of the contact conditions enables to accurately simulate the nugget development during the welding. A critical smooth evolution of the contact radius is required. A fine meshing with an interfacial mesh size of at least 0.05 × 10⁻³ m combined with a coupling time step of 0.0025 s between the electrical-thermal-metallurgical and the mechanical analysis allows a regular incrementation of the contact radius, without burdening the time computing. Accurate values of the contact resistance depending on the interfacial pressure and temperature are essential for a good simulation of the nugget size. The ETMM calculation is successfully extended to the simulation of the welding of a typical two sheets assembly.     

Mechanical properties and thermal conductivity of the twisted graphene nanoribbons

Molecular dynamics method was used to simulate the twists of four GNRs (graphene nanoribbons), two AGNRs (armchair GNRs), and two ZGNRs (zigzag GNRs). Thermal conductivity of the length-fixing GNRs under torsion and at high temperature was calculated. It is found that the ZGNRs have better torsional rigidity than the AGNRs; under the torsional deformation of 34.2°/nm local buckling occurs in the length-fixing GNRs, and under the deformation of 22.8°/nm overall buckling occurs in the ones with free-length. In the range of investigated twist-angle and temperature, the thermal conductivity of the length-fixing GNRs decreases with the increase of torsional deformation and temperature. The wider GNRs have better anti-torsion capability and thermal conductivity.     

Modification of hydrophilic channels in Nafion membranes by DMBA: Mechanism and effects on proton conductivity

Modification of proton conductive channels (PCCs) in Nafion has been achieved with the assistance of 3, 4‐dimethylbenzaldehyde (DMBA). During annealing, ionic clusters develop from small isolated spheres (1.72 nm) to wide continuous channels (5.15 nm), and the crystallinity of Nafion/DMBA membranes is also improved from 17% to 32% as shown by X‐ray diffraction. Molecular dynamic simulation reveals that hydrogen bonding and hydrophobic interaction between DMBA and Nafion work synergistically to achieve better phase separation. The morphology–property relationship shows that, versus various PCCs width, the corresponding proton conductivities vary greatly from 0.079 to 0.139 S/cm at 80 °C. By carefully tuning the width of PCCs, the proton conductivity shows an improvement of 22–34% as compared with pristine Nafion. A significant enhancement on the maximum power density is achieved for the membrane electrode assembly on Nafion/DMBA‐8h (as high as 1018 mW/cm^?2), yielding an enhancement of 39% on pristine Nafion‐8h (730 mW/cm^?2). © 2014 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2014 52, 1107–1117