A stochastic reconstruction strategy based on a stratified library of structural descriptors and its application in the molecular reconstruction of naphtha

Molecular reconstruction is a rapid and reliable way to provide molecular detail of petroleum fractions,which is required in the kinetic modeling of petroleum conversation processes at the molecular level.In the typical stochastic reconstruction method,the estimation of properties of pseudo molecules that are generated by Monte Carlo sampling depends on the building of predefined molecular libraries,which is expensive and inaccessible for certain petroleum fractions.In this paper,a novel stochastic reconstruction strategy is proposed,which is based on a stratified library of structural descriptors.Properties of pseudo molecules generated in the novel strategy can be directly estimated by group contribution method in the condition of lacking predefined molecular libraries.In this strategy,the molecular building diagram comprises two steps.First,the ring structure is configured by determining the number of rings.Different from the length of chain adopted in the traditional stochastic reconstruction method,in the second step,number of structural descriptors(SDs)for binding site and chain were determined sequentially for the configuration of binding site and saturated acyclic hydrocarbon chain.These structural descriptors for binding site and chain were selected from group contribution methods.To count the number of partial overlapping sections between structural descriptors for chain,two supplementary structural descriptors were created.All possible saturated structures of hydrocarbon chains can be represented by structural descriptors at the scale of property estimation.This strategy separates the building of a predefined molecule library from the stochastic reconstruction process.The exact structures of pseudo molecules represented by structural descriptors in this work can be determined with sufficient chemical knowledge.Fifty naphtha samples are tested independently to demonstrate the performance of the proposed strategy and the results show that the estimated properties were close enough to the experimental values.This strategy will benefit the molecular management of petrochemical industries and therefore improve economic and environmental efficiencies.

A new method for earthquake prediction by earth-resistivity measurements

It is difficult to predict earthquakes by earthresistivity measurement with single-poleseparation. Taking a shallow seated horizontally stratification model, we developed a new measurement system with multipoleseparations and its corresponding inversion technique of the earth-resistivity to improve the prediction efficiency. Long-term experiments and investigations at several stations show that the new method based on resisti-vity variations at the bottom of shollow seated stratified medium is obviously superior to that directly based on the earth-resistivity itself.

Effects of soil profile and characteristic of exciting force on propagation of ground vibrations

Ground-borne vibrations caused by vibration sources such as road traffic and construction exhibit complicated properties during propagation from the vibration source to the inside of a building. In the present paper, a numerical analysis technique for the system of vibration source and propagation path of ground vibration is developed in order to systematically determine the propagation properties of the vibration as part of developing a predictive technique for exposure evaluations by vibrations in three directions at receiving points of vibration in the human body. First, the exciting forces in three directions for input into the numerical computation are inversely-estimated by using the measured acceleration rec- ords of the measurement points, which are near the vibration source. The thin-layered element method is used for numerical computation of the ground vibration. Then, the calculation results for the ground vibration obtained by using the estimated exciting force are compared with the measured results, and the influence of the stratified structure of the ground on the exciting force and the propagation properties of the ground vibration are studied. From these results, in a prediction of the ground vibration in three directions, it is emphasized that it is necessary to consider the influence of horizontal exciting force, although attention has been paid to only the vertical exciting force for simulating ground vibration.