Autoignition temperature: comprehensive data analysis and predictive models

ABSTRACT

Here we report a new predictive model for autoignition temperature (AIT), an important physical parameter widely used to assess potential safety hazards of combustible materials. Available structure-AIT data extracted from different sources were critically analysed. Support vector regression (SVR) models on different data subsets were built in order to identify a reliable compound set on which a realistic model could be built. This led to a selection of the dataset containing 875 compounds annotated with AIT values. The thereupon-based SVR model performs reasonably well in cross-validation with the determination coefficient r ² = 0.77 and mean absolute error MAE = 37.8°C. External validation on 20 industrial compounds missing in the training set confirmed its good predictive power (MAE = 28.7°C).     

Comparative methods in the determination of wax content and pour points of crude oils

In this research, differential scanning calorimetry (DSC) and gas chromatography is used to determine the wax content of fourteen crude oils of different sources. Different empirical equations were applied to compare the wax content of crude oils. For the fourteen crude oil samples with the wax content ranging from 7.5 to 43.8 mass%, it was observed that the results of empirical equations were in good agreement with those determined by DSC and GC. Accordingly, a correlation between ASTM pour point and the temperature at which 2 mass% of wax has precipitated out from crude oil is developed.     

The existence of sensitive optimal policies in two multi-dimensional queueing models

Recently Dekker and Hordijk [3,4] introduced conditions for the existence of deterministic Blackwell optimal policies in denumerable Markov decision chains with unbounded rewards. These conditions include- uniform geometric recurrence.The-uniform geometric recurrence property also implies the existence of average optimal policies, a solution to the average optimality equation with explicit formula's and convergence of the value iteration algorithm for average rewards. For this reason, the verification of-uniform geometric convergence is also useful in cases where average and-discounted rewards are considered.On the other hand,-uniform geometric recurrence is a heavy condition on the Markov decision chain structure for negative dynamic programming problems. The verification of-uniform geometric recurrence for the Markov chain induced by some deterministic policy together with results by Sennott [14] yields the existence of a deterministic policy that minimizes the expected average cost for non-negative immediate cost functions.In this paper-uniform geometric recurrence will be proved for two queueing models: theK competing queues and the two centre open Jackson network with control of the service rates.The research of the author is supported by the Netherlands Organization for Scientific Research N.W.O.     

Metastable systems driven by colored noise: The stationary state

The influence of the Bardeen-Herring back-jump correlations on the Fermi-Dirac statistics of the one-dimensional nonhomogeneous fermionic lattice gas is studied by the Monte Carlo simulation technique and semianalytically. The resulting distribution is obtained, exhibiting increased population of the lower levels in comparison to the Fermi-Dirac statistics.     

Chip-Firing Games on Directed Graphs

We consider the following (solitary) game: each node of a directed graph contains a pile of chips. A move consists of selecting a node with at least as many chips as its outdegree, and sending one chip along each outgoing edge to its neighbors. We extend to directed graphs several results on the undirected version obtained earlier by the authors, P. Shor, and G. Tardos, and we discuss some new topics such as periodicity, reachability, and probabilistic aspects.Among the new results specifically concerning digraphs, we relate the length of the shortest period of an infinite game to the length of the longest terminating game, and also to the access time of random walks on the same graph. These questions involve a study of the Laplace operator for directed graphs. We show that for many graphs, in particular for undirected graphs, the problem whether a given position of the chips can be reached from the initial position is polynomial time solvable.Finally, we show how the basic properties of the probabilistic abacus can be derived from our results.     

Decay of correlations in surface models

A convergent low-temperature expansion for a variety of models of twodimensional surfaces is presented. It yields existence of the thermodynamic limit for the pressure and correlation functions as well as analyticity inz =e ^– In addition, the estimates give exponential decay of truncated correlations, which proves the existence of a gap in the spectrum of the transfer matrix below the ground state eigenvalue. Two particular examples included in the general framework are the solid-on-solid and discrete Gaussian models.Supported in part by the National Science Foundation under grant No. PHY 79-16812.     

Über diskrete alternierende entseheidungsprozesse

A stationary altering Markovian decision model (SAMDM) with the discrete state and action spaces is defined and investigated. It is a special non-stationary MDM in which the characteristics of the model reiterate in two periods. Methods for solving stationary Markovian decision problems are modified for SAMDM.     

Twist-bend nematics,liquid crystal dimers,structure–property relations

ABSTRACT

One of the current challenges in liquid crystal science is to understand the molecular factors leading to the formation of the intriguing twist-bend nematic phase (N_TB) and determine its properties. During our earlier hunt for the N_TB phase created on cooling directly from the isotropic phase and not the nematic phase, we had prepared 30 symmetric liquid crystal dimers. These had odd spacers and methylene links to the two mesogenic groups; desirable but clearly not essential features for the formation of the N_TB. Here, we report the phases that the dimers exhibit and their transition temperatures as functions of both the lengths of the spacer and the terminal chains. In addition we describe the transitional entropies, their optical textures, the X-ray scattering patterns and the ²H NMR spectra employed in characterising the phases. All of which may lead to important properties of the twist-bend nematic phase.     

基于支持向量机的凝血功能诊断模型

使用凝血四项指标诊断凝血功能是临床的常规检查,但根据经验进行诊断正确率不高.剔除临床上最重要的指标FIB后,建立支持向量机模型诊断的正确率和根据凝血四项指标诊断的正确率没有显著差异,100次模拟的平均正确率分别达到了95.4496%和95.5039%.