Ion association in model ionic fluids

Monte Carlo simulations are used to investigate the temperature and pressure (density) dependence of ion association in the restricted primitive model. It is shown that at temperatures below the critical temperature T(c) the vapor consists almost exclusively of strongly bound ion pairs at or near contact. Significant ion-pair dissociation begins at temperatures very near T(c). This raises the possibility that compositional fluctuations between strongly bound and free ions influence the critical behavior. We note qualitative similarities between the present results and the Kosterlitz-Thouless transition in the two-dimensional Coulomb gas.     

Equilibrium structures and flows of polar and nonpolar liquids in different carbon nanotubes

Molecular dynamics (MD) simulations of equilibrium structures and flows of polar water and nonpolar methane confined by single-walled carbon nanotubes (SWCNTs) with circular and square cross sections and bounding walls with regular graphene structure and random (amorphous) distribution of carbon atoms have been performed. The results of these simulations show that equilibrium structures of both confined liquids depend strongly on the shape of the cross section of SWCNTs, whereas the structure of their bounding walls has a minor influence on these structures. On contrary, the external pressure driven water and methane flows through above mentioned SWCNTs depend significantly on both the shape of their cross sections and the structure of their bounding walls.     

等离子体效应对碳的类氢离子能级的影响

通过在狄拉克方程中考虑德拜休克尔(Debye-Hückel)屏蔽势,研究了类氢离子C5 低能级能量1s(2S1/2),2s(2S1/2),2p(2P1/2和2P3/2)随等离子体电子温度及电子密度的变化规律,计算得到类氢离子C5 能级能量及能级电离势随等离子体环境的变化关系。同时,拟合得到了基于德拜休克尔屏蔽势下相当好的束缚态能级能量随等离子体环境变化的解析公式,利用该公式得到了类氢离子C5 相应各能级发生压致电离的临界电子密度,其结果与其它文献比有很好的可比性。结果表明:束缚态能级能量随等离子体电子温度的升高而减小,随等离子体电子密度的增大而增大。能级能量百分漂移量的对数值与等离子体电子密度的对数值以及等离子体电子温度的对数值之间均呈现出近似线性关系。对计算等离子体电离态分布及光谱模拟具有一定的意义。     

Dynamics of pair correlations in the attractive Lieb-Liniger gas

We investigate the dynamics of a one-dimensional Bose gas after a quench from the Tonks-Girardeau regime to the regime of strong attractive interactions applying analytical techniques and numerical simulations. After the quench the system is found to be predominantly in an excited gaslike state, the so-called super-Tonks gas, however with a small coherent admixture of two-particle bound states. Despite its small amplitude, the latter leads to a pronounced oscillation of the local density correlation with a frequency corresponding to the binding energy of the pair. Contributions from bound states with larger particle numbers are found to be negligible.     

Liquid-liquid phase transition in elemental carbon: a first-principles investigation

It has been recently suggested that elemental carbon may be a promising candidate to exhibit a liquid-liquid phase transition (LLPT). We report the results of first-principles molecular dynamics simulations showing no evidence of LLPT in carbon, in the same temperature and pressure range where such a transition was found using empirical calculations. Our simulations indicate a continuous evolution from a primarily sp-bonded liquid to an sp(2)-like and an sp(3)-like fluid, as a function of pressure, above the graphite melting line. The discrepancy between quantum and classical simulations is attributed to the inability of empirical potentials to describe complex electronic effects in condensed carbon phases.     

Atomistic simulations of pressure-induced structural transformations in solids

Constant-pressure MD simulations complement constant-volume MD simulations and naturally allow the study of systems where external pressure is a driving force for a structural transformation. These transformations take place in crystalline as well as amorphous systems. Besides studies of bulk systems there is also growing interest in simulations of finite systems, such as clusters and nanocrystals, under pressure. In the paper we review various approaches to constant pressure simulations with focus on the recent developments in simulation methodology, such as metadynamics and transition path sampling. The application of the techniques to bulk and finite systems is illustrated on several examples.     

Quantum simulations of strongly coupled quark-gluon plasma

A strongly coupled quark-gluon plasma (QGP) of heavy constituent quasiparticles is studied by a path-integral Monte-Carlo method, which improves the corresponding classical simulations by extending them to the quantum regime. It is shown that this method is able to reproduce the lattice equation of state and also yields valuable insight into the internal structure of the QGP. The results indicate that the QGP reveals liquid-like rather than gas-like properties. At temperatures just above the critical one it was found that bound quark-antiquark states still survive. These states are bound by effective stringlike forces. Quantum effects turned out to be of prime importance in these simulations.     

Customization of the acoustic field produced by a piezoelectric array through interelement delays

A method for producing a prescribed acoustic pressure field from a piezoelectric array was investigated. The array consisted of 170 elements placed on the inner surface of a 15 cm radius spherical cap. Each element was independently driven by using individual pulsers each capable of generating 1.2 kV. Acoustic field customization was achieved by independently controlling the time when each element was excited. The set of time delays necessary to produce a particular acoustic field was determined by using an optimization scheme. The acoustic field at the focal plane was simulated by using the angular spectrum method, and the optimization searched for the time delays that minimized the least squared difference between the magnitudes of the simulated and desired pressure fields. The acoustic field was shaped in two different ways: the -6 dB focal width was increased to different desired widths and the ring-shaped pressure distributions of various prescribed diameters were produced. For both cases, the set of delays resulting from the respective optimization schemes were confirmed to yield the desired pressure distributions by using simulations and measurements. The simulations, however, predicted peak positive pressures roughly half those obtained from the measurements, which was attributed to the exclusion of nonlinearity in the simulations.     

Transferred cross-relaxation and cross-correlation in NMR: effects of intermediate exchange on the determination of the conformation of bound ligands

Exchange transferred effects in solution-state NMR experiments allow one to determine the conformation of ligands that are weakly bound to macromolecules. Exchange-transferred nuclear Overhauser effect spectroscopy ('TR-NOESY') provides information about internuclear distances in a ligand in the bound state. Recently the possibility of obtaining dihedral angle information from a ligand in the bound state by exchange-transferred cross-correlation spectroscopy ('TR-CCSY') has been reported. In both cases the analysis of the signal amplitudes is usually based on the assumption that rapid exchange occurs between the free and bound forms of the ligand. In this paper we show that the fast exchange condition is not easily attained for observing exchange-transferred cross-correlation effects even in systems where exchange-transferred NOE can be observed. Extensive simulations based on analytical expressions for signal intensities corresponding to fast, intermediate, and slow chemical exchange have been carried out on a test system to determine the exchange regimes in which the fast exchange condition can be fulfilled for successfully implementing TR-NOESY and TR-CCSY.     

Pressure ionization in laser-fusion target simulation

Accurate simulation of high density target implosion requires material properties (ionization, pressure, energy, opacity and transport coefficients) at densities where bound electrons are significantly perturbed by neighboring atoms. In modern laser-fusion simulation codes, this data is supplied by tables and/or calculated from a Stromgren model for ionization equilibrium. Improvements have been made in the Stromgren average-atom model which aim at assuring thermodynamic consistency and obtaining better agreement with more elaborate calculations. Arbitrary degeneracy is allowed for the free electrons. Consistent Coulomb contributions to pressure and continuum lowering are obtained. A new pressure ionization scheme merges bound electrons into the continuum as a smooth function of density and the corresponding contribution to pressure is calculated. Results are shown for aluminum.     

Dielectric profile of interfacial water and its effect on double-layer capacitance

The framework for deriving tensorial interfacial dielectric profiles from bound charge distributions is established and applied to molecular dynamics simulations of water at hydrophobic and hydrophilic surfaces. In conjunction with a modified Poisson-Boltzmann equation, the trend of experimental double-layer capacitances is well reproduced. We show that the apparent Stern layer can be understood in terms of the dielectric profile of pure water.     

Combustion parameters identification and correction in diesel engine via vibration acceleration signal

Using closed loop control of the internal combustion engine is beneficial to reducing emission and fuel consumption. Accurate combustion parameters are the foundation of effective closed loop control. Some combustion parameters, including the start of combustion, the location of maximum pressure rise rate and the location of peak pressure can be identified from the vibration signals. Empirical Mode Decomposition (EMD) method is introduced to reconstruct the vibration acceleration signal, from which the combustion parameters are identified. However, there are angle deviations between the combustion parameters extracted from the reconstructed vibration acceleration signal and those from the cylinder pressure. Algorithms to correct the angle deviations are introduced. A system deviation value is used to correct the extracted start of combustion with an error bound being within 0.6 °CA. Two algorithms are proposed to correct the deviation between the predicted location of maximum pressure rise rate and that from the cylinder pressure. Test results show that the two algorithms are able to correct the deviation within 0.3 °CA error bound. The location of peak pressure can be predicted with the knee point following the peak value in the reconstructed vibration acceleration signal. The predicted result is then corrected using a linear regression of the location of peak pressure versus the knee point within 0.5 °CA error bound. A real-time monitoring framework is utilized for calculating the combustion parameter prediction.     

Possible mechanism of high pressure inactivation of microorganisms

Abstract

We have formulated the hypothesis that the ATPase bound to the cell membrane is strongly involved in high pressure inactivation. The stability of the membrane bound ATPase under pressure would in turn be dependent on the fluidity of the membrane. It has been postulated that cells with a more fluid membrane would be more resistant to pressure. We have confirmed this by comparing cells of Lactobacillus plantarum which differed in fluidity of the membrane. Damage of the membrane by pressure was shown by staining with propidium iodide. Leakage of ATP from the cells was observed when the cells were subjected to pressure, which was also an indication of membrane damage. ATP could not be formed after severe pressure treatment, but could after mild pressure treatment. This is also in line with the above mentioned hypothesis.     

The pressure in the Huang-Yang-Luttinger model of an interacting boson gas

This completes our study of the equilibrium thermodynamics of the Huang-Yang-Luttinger model of a boson gas with a hard-sphere repulsion. In an earlier paper we obtained a lower bound on the pressure, but our proof of an upper bound held only for a truncated version of the model. In this paper we establish an upper bound on the pressure in the full model; the upper and lower bounds coincide and provide a variational formula for the pressure. The proof relies on recent second-level large deviation results for the occupation measure of the free boson gas.     

Volume dependence of bound states with angular momentum

We derive general results for the mass shift of bound states with angular momentum ?≥1 in a finite periodic volume. Our results have direct applications to lattice simulations of hadronic molecules as well as atomic nuclei. While the binding of S-wave bound states increases at finite volume, we show that the binding of P-wave bound states decreases. The mass shift for D-wave bound states as well as higher partial waves depends on the representation of the cubic rotation group. Nevertheless, the multiplet-averaged mass shift for any angular momentum ? can be expressed in a simple form, and the sign of the shift alternates for even and odd ?. We verify our analytical results with explicit numerical calculations. We also show numerically that similar volume corrections appear in three-body bound states.     

Recombination fluorescence in ultracold neutral plasmas

We present the first measurements and simulations of recombination fluorescence from ultracold neutral calcium plasmas. This method probes three-body recombination at times less than 1 micros, shorter than previously published time scales. For the lowest initial electron temperatures, the recombination rate scales with the density as n0(2.2), significantly slower than the predicted n0(3). Recombination fluorescence opens a new diagnostic window in ultracold plasmas. In most cases it probes deeply bound level populations that depend critically on electron energetics. However, a perturbation in the calcium 4snd Rydberg series allows our fluorescence measurements to probe the population in weakly bound levels that result just after recombination.     

Bound states of breathers in the Frenkel-Kontorova model

In the dissipative, driven standard Frenkel-Kontorova model propagating breathers exist as attractors of the dynamics. In collisions, these excitations interact through the phonons they emit. A possible result of a two-breather collision is a bound state of two breathers. After looking at phonons and breather collisions, we present phenomenological results on breather bound states obtained from lattice dynamics simulations. In particular, we find that bound states can be characterised by the distance between the two breathers they comprise and their propagation velocity. Contrary to the single breather case, several values of the propagation velocity are easily accessible to bound states at fixed model parameters. The results are interpreted on the basis of the observed phonon spectra. The latter can easily be explained as Doppler-shifted combination frequencies of breather harmonics and a discreteness-induced perturbation frequency.Received: 18 December 2003, Published online: 15 March 2004PACS: 63.20.Ry Anharmonic lattice modes - 63.20.Pw Localized modes     

Investigation on the relationship between overpressure and sub-harmonic response from encapsulated microbubbles

Sub-harmonic component generated from microbubbles is proven to be potentially used in noninvasive blood pressure measurement. Both theoretical and experimental studies are performed in the present work to investigate the dependence of the sub-harmonic generation on the overpressure with different excitation pressure amplitudes and pulse lengths. With4-MHz ultrasound excitation at an applied acoustic pressure amplitude of 0.24 MPa, the measured sub-harmonic amplitude exhibits a decreasing change as overpressure increases; while non-monotonic change is observed for the applied acoustic pressures of 0.36 MPa and 0.48 MPa, and the peak position in the curve of the sub-harmonic response versus the overpressure shifts toward higher overpressure as the excitation pressure amplitude increases. Furthermore, the exciting pulse with long duration could lead to a better sensitivity of the sub-harmonic response to overpressure. The measured results are explained by the numerical simulations based on the Marmottant model. The numerical simulations qualitatively accord with the measured results. This work might provide a preliminary proof for the optimization of the noninvasive blood pressure measurement through using sub-harmonic generation from microbubbles.