A three-sector endogenous growth model with combined technological change : the choice between basic innovations and quality improvements

Abstract not availableeconomics of technology ;

Effective pair potentials for spherical nanoparticles

An effective description for spherical nanoparticles in a fluid of point particles is presented. The points inside the nanoparticles and the point particles are assumed to interact via spherically symmetric additive pair potentials, while the distribution of points inside the nanoparticles is taken to be spherically symmetric and smooth. The resulting effective pair interactions between a nanoparticle and a point particle, as well as between two nanoparticles, are then given by spherically symmetric potentials. If overlap between particles is allowed, the effective potential generally has non-analytic points, but for each effective potential the expressions for different overlapping cases can be written in terms of one analytic auxiliary potential. Effective potentials for hollow nanoparticles (appropriate e.g. for buckyballs) are also considered, and shown to be related to those for solid nanoparticles. Finally, explicit expressions are given for the effective potentials derived from basic pair potentials of power law and exponential form, as well as from the commonly used London-Van der Waals, Morse, Buckingham, and Lennard-Jones potential. The applicability of the latter is demonstrated by comparison with an atomic description of nanoparticles with an internal face centered cubic structure.Comment: 27 pages, 12 figures. Unified description of overlapping and nonoverlapping particles added, as well as a comparison with an idealized atomic descriptio

Efficient algorithms for rigid body integration using optimized splitting methods and exact free rotational motion

Hamiltonian splitting methods are an established technique to derive stable and accurate integration schemes in molecular dynamics, in which additional accuracy can be gained using force gradients. For rigid bodies, a tradition exists in the literature to further split up the kinetic part of the Hamiltonian, which lowers the accuracy. The goal of this note is to comment on the best combination of optimized splitting and gradient methods that avoids splitting the kinetic energy. These schemes are generally applicable, but the optimal scheme depends on the desired level of accuracy. For simulations of liquid water it is found that the velocity Verlet scheme is only optimal for crude simulations with accuracies larger than 1.5%, while surprisingly a modified Verlet scheme (HOA) is optimal up to accuracies of 0.4% and a fourth order gradient scheme (GIER4) is optimal for even higher accuracies.Comment: 2 pages, 1 figure. Added clarifying comments. Accepted for publication in the Journal of Chemical Physic

Critical bending point in the Lyapunov localization spectra of many-particle systems

The localization spectra of Lyapunov vectors in many-particle systems at low density exhibit a characteristic bending behavior. It is shown that this behavior is due to a restriction on the maximum number of the most localized Lyapunov vectors determined by the system configuration and mutual orthogonality. For a quasi-one-dimensional system this leads to a predicted bending point at n_c \approx 0.432 N for an N particle system. Numerical evidence is presented that confirms this predicted bending point as a function of the number of particles N.Comment: 4 pages, 4 figure

Lyapunov Exponent Pairing for a Thermostatted Hard-Sphere Gas under Shear in the Thermodynamic Limit

We demonstrate why for a sheared gas of hard spheres, described by the SLLOD equations with an iso-kinetic Gaussian thermostat in between collisions, deviations of the conjugate pairing rule for the Lyapunov spectrum are to be expected, employing a previous result that for a large number of particles $N$, the iso-kinetic Gaussian thermostat is equivalent to a constant friction thermostat, up to $1/\sqrt{N}$ fluctuations. We also show that these deviations are at most of the order of the fourth power in the shear rate.Comment: 4 pages, to appear in Rapid Comm., Phys. Rev.

Hopping dynamics for localized Lyapunov vectors in many-hard-disk systems

The dynamics of the localized region of the Lyapunov vector for the largest Lyapunov exponent is discussed in quasi-one-dimensional hard-disk systems at low density. We introduce a hopping rate to quantitatively describe the movement of the localized region of this Lyapunov vector, and show that it is a decreasing function of hopping distance, implying spatial correlation of the localized regions. This behavior is explained quantitatively by a brick accumulation model derived from hard-disk dynamics in the low density limit, in which hopping of the localized Lyapunov vector is represented as the movement of the highest brick position. We also give an analytical expression for the hopping rate, which is obtained us a sum of probability distributions for brick height configurations between two separated highest brick sites. The results of these simple models are in good agreement with the simulation results for hard-disk systems.Comment: 28 pages, 13 figure

Spatio-temporal correlations can drastically change the response of a MAPK pathway

Multisite covalent modification of proteins is omnipresent in eukaryotic cells. A well-known example is the mitogen-activated protein kinase (MAPK) cascade, where in each layer of the cascade a protein is phosphorylated at two sites. It has long been known that the response of a MAPK pathway strongly depends on whether the enzymes that modify the protein act processively or distributively: distributive mechanism, in which the enzyme molecules have to release the substrate molecules in between the modification of the two sites, can generate an ultrasensitive response and lead to hysteresis and bistability. We study by Green's Function Reaction Dynamics, a stochastic scheme that makes it possible to simulate biochemical networks at the particle level and in time and space, a dual phosphorylation cycle in which the enzymes act according to a distributive mechanism. We find that the response of this network can differ dramatically from that predicted by a mean-field analysis based on the chemical rate equations. In particular, rapid rebindings of the enzyme molecules to the substrate molecules after modification of the first site can markedly speed up the response, and lead to loss of ultrasensitivity and bistability. In essence, rapid enzyme-substrate rebindings can turn a distributive mechanism into a processive mechanism. We argue that slow ADP release by the enzymes can protect the system against these rapid rebindings, thus enabling ultrasensitivity and bistability

Chaotic Properties of Dilute Two and Three Dimensional Random Lorentz Gases II: Open Systems

We calculate the spectrum of Lyapunov exponents for a point particle moving in a random array of fixed hard disk or hard sphere scatterers, i.e. the disordered Lorentz gas, in a generic nonequilibrium situation. In a large system which is finite in at least some directions, and with absorbing boundary conditions, the moving particle escapes the system with probability one. However, there is a set of zero Lebesgue measure of initial phase points for the moving particle, such that escape never occurs. Typically, this set of points forms a fractal repeller, and the Lyapunov spectrum is calculated here for trajectories on this repeller. For this calculation, we need the solution of the recently introduced extended Boltzmann equation for the nonequilibrium distribution of the radius of curvature matrix and the solution of the standard Boltzmann equation. The escape-rate formalism then gives an explicit result for the Kolmogorov Sinai entropy on the repeller.Comment: submitted to Phys Rev