Kinetic and thermodynamic modeling of Portland cement hydration at low temperatures

Portland cement have to hydrate in cold climates in some particular conditions. Therefore, a better understanding of cement hydration under low temperatures would benefit the cement-based composites application. In this study, Portland cement was, therefore, kinetically and thermodynamically simulated based on a simple kinetics model and minimization of Gibbs free energy. The results of an evaluation indicate that Portland cement hydration impact factors include the water–cement ratio (w/c), temperature, and specific surface area, with the latter being an especially remarkable factor. Therefore, increasing the specific surface area to an appropriate level may be a solution to speed the delayed hydration due to low temperatures. Meanwhile, the w/c ratio is believed to be controlled under cold climates with consideration of durability. The thermodynamic calculation results suggest that low-temperature influences can be divided into three levels: irrevocable effects (<0 °C), recoverable effects (0–10 °C), and insignificant effects (10–20 °C). Portland cement was additionally measured via X-ray diffraction, thermal gravity analysis, and low-temperature nitrogen adsorption test in a laboratory and comparisons were drawn that validate the simulation result.     

Open Quantum Random Walks on the Half-Line: The Karlin–McGregor Formula,Path Counting and Foster’s Theorem

In this work we consider open quantum random walks on the non-negative integers. By considering orthogonal matrix polynomials we are able to describe transition probability expressions for classes of walks via a matrix version of the Karlin–McGregor formula. We focus on absorbing boundary conditions and, for simpler classes of examples, we consider path counting and the corresponding combinatorial tools. A non-commutative version of the gambler’s ruin is studied by obtaining the probability of reaching a certain fortune and the mean time to reach a fortune or ruin in terms of generating functions. In the case of the Hadamard coin, a counting technique for boundary restricted paths in a lattice is also presented. We discuss an open quantum version of Foster’s Theorem for the expected return time together with applications.     

Empowering pharmacoinformatics by linked life science data

With the public availability of large data sources such as ChEMBLdb and the Open PHACTS Discovery Platform, retrieval of data sets for certain protein targets of interest with consistent assay conditions is no longer a time consuming process. Especially the use of workflow engines such as KNIME or Pipeline Pilot allows complex queries and enables to simultaneously search for several targets. Data can then directly be used as input to various ligand- and structure-based studies. In this contribution, using in-house projects on P-gp inhibition, transporter selectivity, and TRPV1 modulation we outline how the incorporation of linked life science data in the daily execution of projects allowed to expand our approaches from conventional Hansch analysis to complex, integrated multilayer models.     

Effect of the Scanning Step on the Surface Quality of Microdevices in Femtosecond-Laser Micromachining and its Optimization

Direct writing technique is usually used in femtosecond-laser two-photon micromachining. The size of the scanning step has important influence on the surface quality and machining efficiency of microdevices. According to the mechanism of two-photon polymerization combining the distribution function of the light intensity and the free-radical-concentration theory, we establish the mathematical model of coverage of solidification unit and analyze the effect of coverage on the machining quality and efficiency of microdevices. Using the principle of exposure equivalence, we also obtain the analytic expression of the relationship between the surface-quality characteristic parameters of microdevices and the scanning step and carry out the numerical simulation and experiment. The results show that the scanning step has little influence on the surface quality of the line when it is much smaller than the size of the solidification unit. However, when the scanning step is gradually increasing, the smoothness of the line surface is reduced rapidly, and the surface quality becomes worse drastically. For stereo-device processing with different slopes, we propose a kind three-dimensional continuous-variable scanning method and provide the calculation expression of the scanning step. From the experimental example of fabricating a spherical structure, we show that, compared with the fixed-step scanning method, the continuous-variable scanning-step method should be used to improve the surface quality of microdevices.