Bridging the pressure and materials gaps: high pressure sum frequency generation study on supported Pd nanoparticles

Infrared-visible sum frequency generation vibrational spectroscopy is applied for the first time to monitor CO stretching vibrations on alumina supported Pd nanoparticles in a pressure range from 10(-7) to 200 mbar. The adsorption behavior of Pd aggregates with 3 and 6 nm mean size is dominated by surface defects and two different adsorption sites (twofold bridging and on-top) were identified. The CO adsorption site occupancy on Pd nanocrystals is mainly governed by the gas phase pressure while the structure of the particles and their temperature have a smaller influence.     

High-resolution inelastic x-ray scattering to study the high-frequency atomic dynamics of disordered systems

The use of momentum-resolved inelastic x-ray scattering with meV energy resolution to study the high-frequency atomic dynamics in disordered systems is here reviewed. The typical realization of this experiment is described together with some common models used to interpret the measured spectra and to extract parameters of interest for the investigation of disordered systems. With the help of some selected examples, the present status of the field is discussed. Particular attention is given to those results which are still open for discussion or controversial, and which will require further development of the technique to be fully solved. Such an instrumental development seems nowadays possible at the light of recently proposed schemes for advanced inelastic x-ray scattering spectrometers. To cite this article: G. Monaco, C. R. Physique 9 (2008).     

On the dynamics of large-scale structures in electron temperature gradient turbulence

The electron temperature gradient mode has been proposed to be a source of experimentally relevant electron thermal transport, via a variety of non-linear phenomena such as the generation of streamers. The question of streamer stability and saturation is revisited, with the effects of geometry and perturbation stability highlighted. It is shown that the streamer saturation level is not determined by the balance of Kelvin–Helmholtz rate vs. linear growth rate, but by balancing the non-linear Kelvin–Helmholtz drive against damping mechanisms of the Kelvin–Helmholtz perturbation, suggesting a significantly lower streamer saturation level. In addition, random shear suppression of ETG turbulence by drift-ion temperature gradient (DITG) modes is studied, and it is found that streamers will be sensitive to shearing by short-wavelength DITG modes. An additional interaction mechanism, modulations of the electron temperature gradient induced by the DITG turbulence, is considered and shown to be quite significant. These considerations are used to motivate a discussion of the requirements for a credible theory of streamer transport.     

An ab initio molecular dynamics study of iron phases at high pressure and temperature

The crystal structure of iron, the major component of the Earth's inner core (IC), is unknown for the IC high pressure (P; 3.3-3.6 Mbar) and temperature (T; 5000-7000 K). There is mounting evidence that the hexagonal close-packed (hcp) phase of iron, stable at the high P of the IC and a low T, might be unstable under the IC conditions due to the impact of high T and impurities. Experiments at the IC P and T are difficult and do not provide a conclusive answer as regards the iron stability at the pressure of the IC and temperatures close to the iron melting curve. Recent theory provides contradictory results regarding the nature of the stable Fe phase. We investigated the possibility of body-centered cubic (bcc) phase stabilization at the P and T in the vicinity of the Fe melting curve by using ab initio molecular dynamics. Thermodynamic calculations, relying on the model of uncorrelated harmonic oscillators, provide nearly identical free energies within the error bars of our calculations. However, direct simulation of iron crystallization demonstrates that liquid iron freezes in the bcc structure at the P of the IC and T = 6000 K. All attempts to grow the hcp phase from the liquid failed. The mechanism of bcc stabilization is explained. This resolves most of the earlier confusion.     

The dynamics of disordered systems and the motion of vortices in disordered type-II superconductors

We develop a field theoretical method which permits us to study the dynamics of interacting particles in disordered systems. In particular, making use of a Hartree-type approximation, we obtain a self-consistent system of equations for disorder averaged quantities. The method is first applied to a single particle on a rough surface. Then, we calculate the current-voltage (I-V) characteristics of a type-II superconductor in the flux flow regime. Finally, the structure of the steps is discussed which arise in the I-V-characteristics when a small ac field is superimposed on the constant voltage. These may serve as a probe for incipient melting of the vortex lattice.     

Time and frequency response of structures with frequency dependent,non-proportional linear damping

A method to compute the non-stationary time and frequency response of structures with a frequency-dependent non-proportional linear damping, called the resonance modes method, is presented in this paper. It consists of two main steps. The first step aims at spotting the structure resonance modes, which are the solutions of the matrix nonlinear eigenvalue problem obtained using the finite element method in the complex plane. This step requires a complex eigensolver and an iterative scheme, a perturbation technique or a combination of both. The second step uses the computed resonance modes and an analytical expression of the inverse Laplace transform to deduce the time or frequency response of structures to general excitations. The response of an aluminum plate damped with an elastomer treatment to a point-force excitation, computed with the classical modal approach, the direct solution and the presented method shows its precision and efficiency. An acoustic power computation finally validates the implementation of a fast variant, based on the perturbation technique, for vibroacoustic applications.     

Low frequency dynamics of disordered XY spin chains and pinned density waves: from localized spin waves to soliton tunneling

A long-standing problem of the low-energy dynamics of a disordered XY spin chain is reexamined. The case of a rigid chain is studied, where the quantum effects can be treated quasiclassically. It is shown that, as the frequency decreases, the relevant excitations change from localized spin waves to two-level systems to soliton-antisoliton pairs. The linear-response correlation functions are calculated. The results apply to other periodic glassy systems such as pinned density waves, planar vortex lattices, stripes, and disordered Luttinger liquids.     

应用分子动力学模拟和拉曼光谱对钙、镁、氯离子 水化现象的研究

应用分子动力学方法,模拟了298 K下,密度为1.0 g/cm~3的水溶液中Ca²⁺,Mg²⁺,Cl~-的水化现象,得到了相应离子周围水分子的微观分布情况.发现在钙离子周围,水分子以其氧离子去靠近中心离子;而在氯离子周围,水分子则以其中的一个氢原子去靠近中心离子.通过分析三种离子的径向分布函数、配位数曲线、水化数、水化半径,发现Ca²⁺的水化数和水化半径均大于Mg²⁺,即Ca²⁺的水合能力比Mg²⁺强.与以往研究结果相比,本文计算所得的自扩散系数更接近实验所得结果.为了使模型更好的代表真实水溶液体系,本文还应用分子动力学和拉曼光谱法研究了不同浓度的CaCl₂水溶液.分子动力学研究发现随着浓度的升高,CaCl₂溶液中Ca²⁺,Cl~-的配位数分别呈降低趋势.同时,随着浓度的升高,Ca²⁺,Cl~-的自扩散系数也呈现降低的趋势.作者推断这是由于浓度的升高,加剧了离子的微观反...     

Numerical study of the thermal processes occurring in materials under irradiation with high-energy heavy ions

Numerical simulation of the thermal processes occurring in indium phosphide under the action of a heavy gold ion with the energy E ₀ = 200 MeV is carried out. The problem is solved taking into account phase transitions of the melting and evaporation types. Numerical studies are carried out on the basis of a modified thermal-peak model and the obtained results are analyzed.     

Vibrational frequency shifts of fluid nitrogen fundamental and hot band transitions as a function of pressure and temperature

Abstract

Coherent anti-Stokes Raman scattering (CARS) and spontaneous Raman spectroscopy have been used to obtain vibrational spectra of shock-compressed and static high-pressure fluid nitrogen, respectively. Vibrational frequencies were obtained from the CARS data using a semiclassical model for these spectra. Spontaneous Raman vibrational frequencies were determined by fitting data using a Lorentz shape line. A functional form was found for the dependence of the vibrational frequency on pressure and temperature to 40 GPa and 5000 K, respectively. The result is compared to a recent theoretical model.     

Combined effect of temperature and pressure on the behavior of long-period ordered structures

The combined effect of temperature and external hydrostatic pressure on the transition of an ordered alloy to a long-period state and characteristics of the structure of the system in the final state are investigated. The energy of the system plays a fundamental role in the formation of a phase with a long period. The external pressure compresses the temperature interval of existence of the long-period state.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 12, pp. 28–33, December, 1989.     

Cytochrome c: the effect of temperature and pressure from molecular dynamics simulations

Cytochrome c has been extensively investigated due to its role in the process of electron transfer in the mitochondrial system. The effect of temperature and pressure on horse cytochrome c was investigated using normal mode analysis and Molecular Dynamics simulations. The conformational space of the molecule and the anharmonic component of oscillations were obtained further by molecular dynamics simulations for 1.5 ns in solvent environment. The simulated root means square fluctuations, radii of gyration, hydrogen bond arrangements and atomic packing densities reveal that the protein remains compact for the duration of the simulation; high temperature induced partial unfolding at surface regions was observed. The covalent bonding arrangement of the Fe (heme) was investigated during the simulation. These results provide insight into the stability of electron transport by cytochrome c under various pressures and temperatures and provide the regions that could be mutated to enhance the stability and electron transfer properties of the protein.     

Population dynamics of the ions SVI, ClVII and ArVIII interacting with solid surfaces

We used the recently developed time-symmetrized, two-state vector model to investigate the intermediate stages of the electron capture into the Rydberg states (n_A?1,l_A=0−3, m_A=0) of multiply charged ions SVI, ClVII and ArVIII, with polarized core charges Z=6, 7 and 8, respectively, escaping solid surfaces at low velocities. Within the framework of the model, the two wave functions are used to describe the system at intermediate stages; the corresponding probabilities and rates are based on the calculation of the mixed flux. The simple analytical formulae derived for the neutralization rates enable us to analyze the localization of the process and to calculate the neutralization distances. In the pointlike core approximation, the rates are comparable with the available coupled-angular-mode results. The neutralization distances follow the classical predictions for all considered Rydberg states with exception of the states with critical quantum numbers n_A=n_c, mainly populated via tunneling mechanism; the corresponding values are larger than it is predicted by the classical overbarrier model. Inclusion of core polarization significantly reduces the neutralization distances.     

Reversible temperature and pressure denaturation of a protein fragment: a replica exchange molecular dynamics simulation study

We determine the reversible folding-unfolding of the C-terminal (41-56) fragment of protein G as a function of density and temperature using replica exchange molecular dynamics simulations. We employ a total of 253 replicas, covering the temperature range between 320 and 515 K and the density range between 0.96 and 1.16 g cm(-3). Using the root mean square deviation from the folded structure as a quantitative measure, we are able to obtain the fraction of folded states, and can thus establish the free energy difference between the folded and the unfolded states of the protein fragment as a function of temperature and pressure. For the pressure denaturation the weakening of the hydrophobic interaction between the bulky side chains is found to be crucial at lower temperatures, leading to an apparent destabilization of the folded backbone structure at elevated pressures.     

Lattice dynamics of KCN and NaCN in the disordered cubic phase

The rotational degrees of freedom of the CN^- dumbbell have been included in a shell model treatment of the lattice dynamics of KCN and NaCN. Recent experiments are discussed and compared with the model.     

四频激光陀螺和频与温度关系的研究

研究了四频激光陀螺和频与温度之间的关系。通过静态和动态实验 ,证明了和频与温度的线性关系 ,并得到了拟合直线表达式。结果表明 ,和频与温度具有较好的线性关系 ,和频可作为温度测量的计量 ,而且具有较好的重复性。由于测量频率的精度较高 ,故由和频测量温度具有很高的分辨率。