A model for initial state parton showers

We present a detailed model for exclusive properties of initial state parton showers. A numerically efficient algorithm is obtained by tracing the parton showers backwards, i.e. start with the hard scattering partons and then successively reconstruct preceding branchings in falling sequence of spacelike virtualities Q² and rising sequence of parton energies. We show how the Altarelli-Parisi equations can be recast in a form suitable for this, and also discuss the kinematics of the branchings. The complete model is implemented in a Monte Carlo program, and some first results are presented.     

The method of conjugate gradients used in inverse iteration

An algorithm is devised that improves an eigenvector approximation corresponding to the largest (or smallest) eigenvalue of a large and sparse symmetric matrix. It solves the linear systems that arise in inverse iteration by means of the c-g algorithm. Stopping criteria are developed which ensure an accurate result, and in many cases give convergence after a small numer of c-g steps.     

Enhanced protein adsorption due to charge regulation

When a protein molecule approaches a charged surface, its protonation state can undergo dramatic changes due to the imposed electric potential. This has a large impact on adsorption strengths that may be enhanced by several kT. Using mesoscopic simulation techniques as well as analytical theories, we have investigated this regulation mechanism and demonstrate how it is influenced by salt concentration and solution pH. Using hisactophilin as a test case, we show how the binding to a lipid membrane is governed by small changes in pH and that this is intimately coupled to the charge regulation mechanism.     

Detection of laser induced dielectric breakdown in water using a laser doppler vibrometer

This study is focused on exploring the feasibility of an all-optic surface scanning method in determining the size and position of a submerged, laser generated, optoacoustic (OA) source. The optoacoustic effect in this case was generated when the absorption of a short electromagnetic pulse in matter caused a dielectric breakdown, a plasma emission flash and a subsequent acoustic wave. In the experiment, a laser pulse with λ = 1064 nm and 12 ns pulse length was aimed at a volume of deionized water. When the laser beam was focused by a f = 16 mm lens, a single dielectric breakdown spot occurred. When a f = 40 mm was used several breakdowns in a row were induced. The breakdowns were photographed using a double shutter camera. The acoustic wave generated by the dielectric breakdowns were detected at a point on the water surface using a laser Doppler vibrometer (LDV). First, the LDV signal was used to calculate the speed of sound with an accuracy of 10 m/s. Secondly, the location and length of the dielectric breakdown was calculated with an accuracy of 1 mm. The calculated position matched the breakdown location recorded by a camera. The results show that it is possible to use LDV surface measurements from a single spot to determine both the position and length of the OA source as well as the speed of sound in the medium. Furthermore, the LDV measurements also show a secondary peak that originates from the OA source. To unravel the origin and properties of this interesting feature, further investigations are necessary     

The fixed charge transportation problem: a strong formulation based on Lagrangian decomposition and column generation

We propose an inexact proximal bundle method for constrained nonsmooth nonconvex optimization problems whose objective and constraint functions are known through oracles which provide inexact information. The errors in function and subgradient evaluations might be unknown, but are merely bounded. To handle the nonconvexity, we first use the redistributed idea, and consider even more difficulties by introducing inexactness in the available information. We further examine the modified improvement function for a series of difficulties caused by the constrained functions. The numerical results show the good performance of our inexact method for a large class of nonconvex optimization problems. The approach is also assessed on semi-infinite programming problems, and some encouraging numerical experiences are provided.     

Adaptive energy preserving methods for partial differential equations

A framework for constructing integral preserving numerical schemes for time-dependent partial differential equations on non-uniform grids is presented. The approach can be used with both finite difference and partition of unity methods, thereby including finite element methods. The schemes are then extended to accommodate r-, h- and p-adaptivity. To illustrate the ideas, the method is applied to the Korteweg–de Vries equation and the sine-Gordon equation. Results from numerical experiments are presented.     

Simulations of surface forces in polyelectrolyte solutions

We have simulated interactions between charged surfaces in the presence of oppositely charged polyelectrolytes by coupling perturbations in the isotension ensemble to a free energy variance minimization scheme. For polymeric systems, this method completely outperforms configurationally biased versions of grand canonical simulations. Proper diffusive equilibrium between bulk and slit has been established for polyelectrolytes with up to 60 monomers per chain. A consequence of imposing diffusive equilibrium conditions, in contrast to previous more restricted models, is the possibility of surface charge inversion; ion-ion correlation and the cooperativity of monomer adsorption drive the formation of a polyion layer close to the surface, that overcompensates the nominal surface charge. This is observed even at modest surface charge densities, and leads to a build up of a long ranged electrostatic barrier. In addition, the onset of charge inversion requires very low bulk polymer densities. Due to screening effects, this leads to a higher and more long-ranged free energy barrier at low, compared to high, bulk densities. Oscillatory forces, reminiscent of those found in simple hard sphere systems, are resolved in the high concentration regime. As a consequence of a second surface charge inversion, the system "stratifies" to form a stable polyelectrolyte layer in the central part of the slit, stabilized by the adsorbed surface layers.     

Principles for different modes of multiple-injection CZE

This paper introduces four different modes of multiple-injection CZE (MICZE). The validity of these MICZE models was evaluated by the experimental data. Prior to the application of MICZE, the electrophoretic conditions are developed in the single-injection mode by adjusting different experimental parameters such as pH, type and concentration of buffer additives and temperature. Based on the migration time difference (Deltatmig) between the analyte and the internal standard or injection marker, one or more MICZE modes can be employed. The injection marker is added to the sample to compensate for injection-volume fluctuations. The inter-plug distance is regulated by applying an electrical field over the capillary for a short period of time between each injection. After the final injection, the separation is completed by electrophoresis for a time period corresponding to that in the single-injection mode.