Martin Steinhauser

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Results of molecular dynamics simulations for systems with two flexible, oppositely charged polymer chains are presented. The lengths N and interaction strength lambda of the chains are varied. We find that the chains remain separated for small values of lambda. For large interaction strengths, i.e., large Bjerrum lengths, we find glasslike structures and(More)
This paper investigates the conformational and scaling properties of long linear polymer chains. These investigations are done with the aid of Monte Carlo (MC) and molecular dynamics (MD) simulations. Chain lengths that comprise several orders of magnitude to reduce errors of finite size scaling, including the effect of solvent quality, ranging from the(More)
This review discusses several computational methods used on different length and time scales for the simulation of material behavior. First, the importance of physical modeling and its relation to computer simulation on multiscales is discussed. Then, computational methods used on different scales are shortly reviewed, before we focus on the molecular(More)
We propose a thermodynamically consistent and energy-conserving temperature coupling scheme between the atomistic and the continuum domain. The coupling scheme links the two domains using the DPDE (Dissipative Particle Dynamics at constant Energy) thermostat and is designed to handle strong temperature gradients across the atomistic/continuum domain(More)
In this emerging area article we review recent progress in the mechanical destruction of cancer cells using laser-induced shock waves. The pure mechanical damaging and destruction of cancer cells associated with this technique possibly opens up a new route to tumor treatments and the corresponding therapies. At the same time progress in multiscale(More)
We present a molecular dynamics study of the dynamic scaling behavior of linear polymers in solution and in the melt when their character changes from fully flexible to semiflexible. The stiffness of the chains is determined by a bending potential. It is shown that the relaxation times tau(p) characterizing the internal dynamics of the polymer chains as(More)
BACKGROUND Human diversity, namely single nucleotide polymorphisms (SNPs), is becoming a focus of biomedical research. Despite the binary nature of SNP determination, the majority of genotyping assay data need a critical evaluation for genotype calling. We applied statistical models to improve the automated analysis of 2-dimensional SNP data. METHODS We(More)
Rheological properties of pitch and pitch/coke mixtures at temperatures around 150 ˝ C are of great interest for the carbon anode manufacturing process in the aluminum industry. In the present work, a cohesive viscoelastic contact model based on Burger's model is developed using the discrete element method (DEM) on the YADE, the open-source DEM software. A(More)
Motivated by a recently predicted structure of diamond-like BC 2 with a high claimed hardness of 56 GPa (J., we focus on whether this tetragonal BC 2 (t-BC 2) is superhard or not in spite of such an ultrahigh theoretical hardness. The mechanical properties of t-BC 2 were thus further extended by using the first principles in the framework of density(More)
Recently, a new high-pressure semiconductor phase of Ca 2 C (space group Pnma) was successfully synthesized, it has a low-pressure metallic phase (space group C2/m). In this paper, a systematic investigation of the pressure-induced phase transition of Ca 2 C is studied on the basis of first-principles calculations. The calculated enthalpy reveals that the(More)