A computational strategy for multiscale systems with applications to Lorenz 96 model

Numerical schemes for systems with multiple spatio-temporal scales are investigated. The multiscale schemes use asymptotic results for this type of systems which guarantee the existence of an effective dynamics for some suitably defined modes varying slowly on the largest scales. The multiscale schemes are analyzed in general, then illustrated on a specific example of a moderately large deterministic system displaying chaotic behavior due to Lorenz. Issues like consistency, accuracy, and efficiency are discussed in detail. The role of possible hidden slow variables as well as additional effects arising on the diffusive time-scale are also investigated. As a byproduct we obtain a rather complete characterization of the effective dynamics in Lorenz model.     

Effect of maltodextrins on the surface activity of small-molecule surfactants

We report on the effect of commercially important polysaccharides (maltodextrins with variable dextrose equivalent (Paselli SA-2, MD-6 and MD-10) on the surface activity at the air–water interface of small-molecule surfactants (sms), possessing different hydrophobic–lipophilic balance ((SSL (Na⁺), the main component is a sodium salt of stearol–lactoyl lactic acid, and PGE (080), polyglycerol ester of C18 fatty acid), and widely used in food products. A marked change of the surface activity of sms was found in the presence of maltodextrins by tensiometry. The combined data of laser multiangle light scattering and mixing calorimetry have suggested that this result is governed by specific complex formation between maltodextrins and sms in aqueous medium. Measurements have been made of the molar mass, the second virial coefficient and the enthalpy of intermolecular interactions in aqueous solutions. The implication of a degree of polymerization of maltodextrins in this phenomenon was shown. The interrelation between the molecular parameters of the formed complexes and their surface activity at the air–water interface has been revealed and discussed.     

Ultrafast carrier dynamics in ferromagnetic InGaMnAs

We have carried out an ultrafast time-resolved differential reflectivity study of a ferromagnetic semiconductor InGaMnAs and made a systematic comparison with low-temperature grown and high-temperature grown InGaAs reference films. Very short carrier lifetimes (2 ps) were observed in InGaMnAs and the low-temperature grown InGaAs film, but not in the high-temperature grown InGaAs film. We attribute the short lifetimes to carrier trapping by mid-gap states introduced during low-temperature MBE growth. Furthermore, at long times, we observed periodic oscillations in the differential reflectivity signal with period 20 ps, which we interpret as coherent acoustic phonons.     

Experimental and quantum chemical study of pyrrole self-association through N-H?π hydrogen bonding

An FT-IR study of pyrrole self-association in CCl₄ solutions was carried out. According to the IR measurements, pyrrole forms self-associated dimeric species via N-H?π hydrogen bonding. This was also confirmed by quantum chemical calculations for pyrrole monomer and dimer at B3LYP/6-31++G(d,p) level of theory. A T-shaped minimum was located on B3LYP/6-31++G(d,p) PES of pyrrole dimer characterized with a hydrogen bond of an N-H?π type, with centers-of-mass separation of monomeric units of 4.520 Å, H?π distance of 2.475 Å, the interplanar angle between the two monomeric units being 72.9°. The anharmonic vibrational frequency shift upon dimer formation calculated on the basis of 1D DFT vibrational potentials is in excellent agreement with the experimental data (84 vs. 87 cm⁻¹). Harmonic vibrational analysis predicts somewhat smaller shift (68 cm⁻¹). On the basis of NIR spectroscopic data, anharmonicity constants for the 2ν(N-H) and 2ν(N-H?π) vibrational transitions were calculated. The orientational dynamics of monomeric and self-associated pyrrole species was studied within the framework of the transition dipole moment time correlation function formalism. The period of essentially free rotation in the condensed phase reduces from 0.05 ps for the monomeric pyrrole to 0.02 ps for the proton-donor molecule within the dimer.     

Ionic conductivity of epitactic MBE-grown BaF2 films

We studied parallel conductivities of pure BaF₂ films with thicknesses ranging from 35 to 300 nm, epitaxially grown on Al₂O₃(0 1 2) substrates by molecular beam epitaxy technique. The overall conductivities of the films are found to increase with decreasing thickness. The detailed investigation of the overall conductance as a function of the thickness permits the deconvolution of bulk and boundary effects, the latter being attributed to distinct space charge effects in the interface between BaF₂ film and Al₂O₃ substrate. The (extrinsic) Debye length (λ) is estimated to be about 8 nm at T=593 K, which corresponds to an impurity content of 10¹⁸/cm³ (singly ionized dopant assumed). This is consistent with the fact that we observed a constant boundary contribution for all investigated films (film thickness >4λ). It is also consistent with the Debye length observed in a previous report on CaF₂/BaF₂ heterolayers fabricated by the same technique, in which the low temperature enhancement was also attributed to space charges in BaF₂ [Nature 408 (2000) 946]. Only at low temperatures (below 370 °C), the conductance seems to be influenced by strain effect.     

The concentration effect on the ‘hydrophobic’ and ‘hydrophilic’ behaviour around DMSO in dilute aqueous DMSO solutions. A computer simulation study

We have carried out a molecular dynamics study of dimethyl sulfoxide (DMSO) in water at 298 K at two different densities by simulating two different concentrations: 0.055 and 0.19 mole fraction. We have found an enhancement in the structure of water, an effect that becomes more pronounced as the concentration of DMSO increases. At both concentrations there is a well-defined hydration structure around the oxygen atom of DMSO, which is able to establish strong hydrogen bonds with surrounding water molecules. An increase in the concentration of DMSO depletes the solution of bulk water molecules, reducing the number of hydrogen bonds that water can have in the immediate vicinity of DMSO but increasing the strength of the hydrogen bonds made between the oxygen atom of DMSO and water. There is clear evidence of ‘hydrophobic’ hydration around the methyl groups of DMSO, which is enhanced as the concentration of DMSO increases.     

Heat transfer in lattice BGK modeled fluid

The thermal lattice BGK model is a recently suggested numerical tool aiming at solving problems of thermohydrodynamics. The quality of the lattice BGK simulation is checked in this paper by calculating temperature profiles in the Couette flow under different Eckert and Mach numbers. A revised lower order model is proposed to improve the accuracy and the higher order model is proved to be advantageous in this respect, especially in the flow regime with a higher Mach number.     

Multibody dynamics of aircraft occupants seated behind interior walls

To improve aircraft crash safety, conditions critical to occupants survival during a crash must be known. In view of the importance of this problem, studies of post-crash dynamic behavior of victims are necessary in order to reduce severe injuries. In this study, crash dynamics program SOM-LA/TA, incorporating a dynamic model of the human body with a finite element model of the seat structure was used. Modifications were performed in the program for reconstruction of an occupant's head impact with the interior walls or bulkhead. A viscoelastic-type contact force model was used to represent the compliance characteristics of the bulkhead. Correlated studies of analytical simulations with impact sled test results were accomplished. A parametric study of the coefficients in the contact force model was then performed in order to obtain the correlations between the coefficients and the Head Injury Criteria. A measure of optimal values for the bulkhead compliance and displacement requirements was thus achieved in order to keep the possibility of a head injury as little as possible. This information could in turn be used in the selection of suitable materials for the bulkhead, instrument panel, or interior walls of an aircraft.     

Molecular dynamics simulation of entropy and surface tension for grain boundary of α-Fe

The grain boundary is an interface and the surface tension is one of its important thermodynamic properties. In this paper, the surface tension of the ∑9 grain boundary for α-Fe at various temperatures and pressures is calculated by means of Computer Molecular Dynamics (CMD). The results agree satisfactorily with the experimental data. It is shown that the contribution of entropy to surface tension of grain boundary can be ignored. The project supported by the National Natural Science Foundation of China and the Science Foundation of Chinese Academy of Sciences.