Using triazine as coupling unit for intramolecular ferromagnetic coupling of multiradicals

Novel high spin tri-, tetra-, pentaradicals, composed of triazine coupling units and cationic amino radical spin centers (+ . NH) under various configurations and linkages, are predicted from AM1-CI calculations. It is found that for charged planar multiradicals the stability of high spin ground states depends on both the molecular configuration and the number of end groups. Generally, cyclic 1,3-bridged charged multiradicals (S less than or equal to 5/2) possess more stable high spin ground states than their isomers under the branched 1,3,5,-bridged configuration. Therefore, it is suggested that in the design of planar high spin molecules with stable high spin ground states, less end groups and all the supposed spin centers and/or the coupling units should be under the same structural situation. (C) 1999 Elsevier Science B.V. All rights reserved.

Effect of configuration and conformation on the spin multiplicity in xylylene type biradicals

The singlet-triplet splitting energy gap DeltaE(S.T) = E-S - E-T is calculated for the ortho-, meta-, and para-xylylenes and their heteroatomic analogous by means of AM1-CI approach. It is shown that when the radical centers R-.(R-.=H2C.-,H2N.+- or HN.-) are twisted sufficiently Tar out of conjugation with the benzene ring, DeltaE(S.T) tends to zero or is negative, i.e, ortho-, meta-, and para-phenylenes turn into weak ferromagnetic or antiferromagnetic coupling unit, while they are strong ferromagnetic (meta-isomers) or antiferromagnetic (ortho-, para-isomers) coupling units under planar conformation. It is suggested that serious twisted conformation is not recommended candidate for the design of novel high-spin molecules with stable high-spin ground states by ortho- or para-phenylene coupling unit.

A rule to design high spin molecules with hetero-spin centers

The series of biradicals with m-phenylene coupling unit and hetero-spin centers were calculated compared with those possessing home-spin centers using AM1-CI method. A simple rule was proposed to design high spin molecules with ferromagnetic coupling unit and hetero-spin centers. Two neutral (or charged) hetero-spin centers resulted in high spin ground state, one neutral and another charged hetero-spin centers correspond to low spin ground state. The latter was ascribed to the huge splitting of two partially occupied molecular orbitals.

Mechano-Chemical Coupling at Molecular Level: Forced Dissociation of Selectin/Ligand Binding

Mechano-chemical coupling is a common phenomenon that exists in various biological processes at different physiological levels. Bone tissue remodeling strongly depends on the local mechanical load. Leukocytes are sheared to form the transient aggregates with platelets or other leukocytes in the circulation. Flow pattern affects the signal transduction pathways in endothelial cells. Receptor/ligand interactions are important to cell adhesion since they supply the physical linkages...

Wave-soil-pipe coupling effect on submarine pipeline on-bottom stability

Wave-soil-pipe coupling effect on the untrenched pipeline stability on sands is for the first time investigated experimentally. Tests are conducted in the U-shaped water tunnel, which generates an oscillatory how, simulating the water particle movements with periodically changing direction under the wave action. Characteristic times and phases during the instability process are revealed. Linear relationship between Froude number and non-dimensional pipe weight is obtained. Effects of initial embedment and loading history are observed. Test results between the wavesoil-pipe interaction and pipe-soil interaction under cyclic mechanical loading are compared. The mechanism is briefly discussed. For applying in the practical design, more extensive and systematic investigations are needed.

A coupling model for terrestrial processes in arid areas and its application

In this paper, the importance of investigation on terrestrical processes in arid areas for mankind's living environment protection and local economy development as well as its present state of the art are elucidated. A coupling model, which evaluates heat, mass, momentum and radiative fluxes in the SPAC system, is developed for simulating microclimate over plant and bare soil. Especially, it is focussed on the details of turbulence transfer. For illustration, numerical simulation of the water-heat exchange processes at Shapotou Observatory, GAS, Ninxia Province are conducted, and the computational results show that the laws of land-surface processes are rather typical in the arid areas.

Multiscale Coupling in Complex Mechanical Systems

Multiscale coupling attracts broad interests from mechanics, physics and chemistry to biology. The diversity and coupling of physics at different scales are two essential features of multiscale problems in far-from-equilibrium systems. The two features present fundamental difficulties and are great challenges to multiscale modeling and simulation. The theory of dynamical system and statistical mechanics provide fundamental tools for the multiscale coupling problems. The paper presents some closed multiscale formulations, e.g., the mapping closure approximation, multiscale large-eddy simulation and statistical mesoscopic damage mechanics, for two typical multiscale coupling problems in mechanics, that is, turbulence in fluids and failure in solids. It is pointed that developing a tractable, closed nonequilibrium statistical theory may be an effective approach to deal with the multiscale coupling problems. Some common characteristics of the statistical theory are discussed.

Effects of Translational Nonequilibrium on Performance of Flowing Chemical Oxygen-Iodine Laser

The effect of the translational nonequilibrium on performance modeling of flowing chemical oxygen-iodine lasers (COIL) is emphasized in this paper. The spectral line broadening (SLB) model is a basic factor for predicting the performances of flowing COIL. The Voigt profile function is a well-known SLB model and is usually utilized. In the case of gas pressure in laser cavity less than 5 torr, a low pressure limit expression of the Voigt profile function is used. These two SLB models imply that ail lasing particles can interact with monochromatic laser radiation. Basically, the inhomogeneous broadening effects are not considered in these two SLB models and they cannot predict the spectral content. The latter requires consideration of finite translational relaxation rate. Unfortunately, it is rather difficult to solve simultaneously the Navier-Stokes (NS) equations and the conservation equations of the number of lasing particles per unit volume and per unit frequency interval. In the operating condition of flowing COIL, it is possible to obtain a perturbational solution of the conservational equations for lasing particles and deduce a new relation between the gain and the optical intensity, i.e., a new gain-saturation relation. By coupling the gain-saturation relation with other governing equations (such as the NS equations, chemical reaction equations and the optical model of gain-equal-loss), We have numerically calculated the performances of flowing COIL. The present results are compared with those obtained by the common rate-equation (RE) model, in which the Voigt profile function and its low pressure limit expression are used. The difference of different model's results is great. For instance, in the case of lasing frequency coinciding with the central frequency of line profile and very low gas pressure, the gain-saturation relation of the present model is quite different with that of the RE model.

Multiscale Coupling: Challenges and Opportunities

Multiscale coupling is ubiquitous in nature and attracts broad interests of scientists from mathematicians, physicists, machinists, chemists to biologists. However, much less attention has been paid to its intrinsic implication. In this paper, multiscale coupling is introduced by studying two typical examples in classic mechanics: fluid turbulence and solid failure. The nature of multiscale coupling in the two examples lies in their physical diversities and strong coupling over wide-range scales. The theories of dynamical system and statistical mechanics provide fundamental methods for the multiscale coupling problems. The diverse multiscale couplings call for unified approaches and might expedite new concepts, theories and disciplines.

Coupling Of Evaporation And Thermocapillary Convection In A Liquid Layer With Mass And Heat Exchanging Interface

We propose and analyse a new model of thermocapillary convection with evaporation in a cavity subjected to horizontal temperature gradient, rather than the previously studied model without evaporation. The pure liquid layer with a top free surface in contact with its own vapour is considered in microgravity condition. The computing programme developed for simulating this model integrates the two-dimensional, time-dependent Navier-Stokes equations and energy equation by a second-order accurate projection method. We focus on the coupling of evaporation and thermocapillary convection by investigating the influence of evaporation Biot number and Marangoni number on the interfacial mass and heat transfer. Three different regimes of the coupling mechanisms are found and explained from our numerical results.

Coupling effects of heterogeneity and stress fluctuation on rupture

The coupling of mesoscopic strength distribution and stress fluctuation on damage evolution and rupture are examined. The numerical simulations show that there is only weak stress fluctuation at the initial damage stage when the mean field approximation is in effect. As the damage fraction becomes larger than the threshold value, the fluctuation is amplified significantly, and damage localization appears. The coupling between stress fluctuation, disordered heterogeneity and the damage localization may play an essential role in catastrophic rupture. (C) 2003 Elsevier Ltd. All rights reserved.

Two-way coupling model for shock-induced laminar boundary-layer flows of a dusty gas

The present paper describes a numerical two-way coupling model for shock-induced laminar boundary-layer flows of a dust-laden gas and studies the transverse migration of fine particles under the action of Saffman lift force. The governing equations are formulated in the dilute two-phase continuum framework with consideration of the finiteness of the particle Reynolds and Knudsen numbers. The full Lagrangian method is explored for calculating the dispersed-phase flow fields (including the number density of particles) in the regions of intersecting particle trajectories. The computation results show a significant reaction of the particles on the two-phase boundary-layer structure when the mass loading ratio of particles takes finite values.

A dynamic coupling model for hybrid atomistic-continuum computations

A dynamic coupling model is developed for a hybrid atomistic-continuum computation in micro- and nano-fluidics. In the hybrid atomistic-continuum computation, a molecular dynamics (MD) simulation is utilized in one region where the continuum assumption breaks down and the Navier-Stokes (NS) equations are used in another region where the continuum assumption holds. In the overlapping part of these two regions, a constrained particle dynamics is needed to couple the MD simulation and the NS equations. The currently existing coupling models for the constrained particle dynamics have a coupling parameter, which has to be empirically determined. In the present work, a novel dynamic coupling model is introduced where the coupling parameter can be calculated as the computation progresses rather than inputing a priori. The dynamic coupling model is based on the momentum constraint and exhibits a correct relaxation rate. The results from the hybrid simulation on the Couette flow and the Stokes flow are in good agreement with the data from the full MD simulation and the solutions of the NS equations, respectively. (c) 2007 Elsevier Ltd. All rights reserved.

Coupling of melting-solidification phase-change convection with floating-zone convection under microgravity

A finite element algorithm is used to analyze the process of floating zone crystal growth under microgravity. The effect of phase change convection coupled with surface tension convection is considered. The results show that the rate of crystal growth is very important. The single-crystal-melt interface is steeper than the feed-melt interface during the process of crystal growth. When the rate exceeds a critical value, the Marangoni vortex near the feed-melt interface will become so large that a secondary vortex will exist.