Self-Organization of Charged Particulates in the Presence of External Force

Evolution of spatial distribution of charged particulates under the action of an external force is investigated. It is found that starting from a homogeneous Maxwellian distribution of particulates, clusters can form and aggregate. The evolution process, as well as the asymptotic number and configuration of the clusters formed, depends strongly on the strength of the external force. The particulates in most of the final clusters are in the crystal state, as can also be deduced from the corresponding velocity and auto-correlation functions.

Development and applications of the ABEEM fluctuating charge molecular force field in the ion-containing systems

The microscopic mechanisms of ion hydration and ion selectivity in biomolecular systems are long-standing research topics, in which the difficulty is how to reasonably and accurately describe the ion-water and ion-biomolecule interactions. This paper summarizes the development and applications of the atom-bond electronegativity equalization fluctuating charge force field model, ABEEM/MM, in the investigations of ion hydration, metalloproteins and ion-DNA bases systems. Based on high-level quantum chemistry calculations, the parameters were optimized and the molecular potential functions were constructed and applied to studies of structures, activities, energetics, and thermodynamic and kinetic properties of these ion-containing sys- tems. The results show that the performance of ABEEM]MM is generally better than that of the common force fields, and its accuracy can reach or approach that of the hlgh-level ab initio MP2 method. These studies provide a solid basis for further investigations of ion selectivity in biomolecular systems, the structures and properties of metalloproteins and other related ion-containing systems.

Study on the 3D Green＇s functions of the fluid and piezoelectric bimaterials

Because most piezoelectric devices have interfaces with fluid in engineering, it is valuable to study the coupled field between fluid and piezoelectric media. As the fundamental problem, the 3D Green＇s functions for point forces and point charge loaded in the fluid and piezoelectric bimaterials are studied in this paper. Based on the 3D general solutions expressed by harmonic functions, we constructed the suitable harmonic functions with undetermined constants at first. Then, the couple field in the fluid and piezoelectric bimaterials can be derived by substitution of harmonic functions into general solutions. These constants can be obtained by virtue of the compatibility, boundary, and equilibrium conditions. At last, the characteristics of the electromechanical coupled fields are shown by numerical results.

Overpressure and gas charging in tight sandstone:Xujiahe Formation,northeastern Sichuan Basin

Overpressure is a key factor for oil and gas charging in tight reservoirs,but it is still a challenge to evaluate the overpressure evolution and its control on oil and gas charging.Taking Xujiahe Formation in the northeastern Sichuan Basin as an example,this paper presented a method for evaluating overpressure and its effect on natural gas charging in tight sandstone in compressional basin.The abnormally high pressure and its causes were analyzed by measured data and logging evaluation.Theoretical calculation and PVT simulation were used to investigate the amounts of overpressure resulted from hydrocarbon generation and tecto nic compression,respectively.Then the source rock-reservoir pressu re differences were calculated and the characteristics of natural gas charging during the natural gas charging periods were analyzed.It was revealed that hydrocarbon generation and tectonic compression were the main causes of the overpressure.The overpressure of both source rocks and reservoir exhibited a gradually increasing trend from Middle Jurassic to Early Cretaceous(J2-K1),then decreased since Later Cretaceous(K2),and some of that preserved to now.The contributions of the hydrocarbon generation and tectonic compression to overpressure were different in different periods.The residual pressure difference between the source rocks and the reservoir is the major driving force for tight sandstone gas charging.The main hydrocarbon generating area of the source rocks and the area of high driving force were major natural gas enrichment areas,and the driving force determined the natural gas charging space in the pore throat system of the reservoir.This research helps evaluate the overpressure and pressure difference between source rocks and reservoir in compressed basin,as well as investigate the effective pore throat space of tight gas charging by the driver of overpressure.

Matching by solenoids in space charge dominated LEBTs

The betatron matching of a rotationally asymmetric beam in space charge dominated low-energy beam transports （LEBTs） where solenoids are used for the transverse matching has been studied. For better understanding, the coupling elements of a beam matrix are interpreted in special forms that are products of a term defined by the Larmor rotation angle and another by the difference between the beam matrix elements in the two transverse planes. The coupling form originally derived from the rotationally symmetric field in solenoids still holds when taking into account the rotationally asymmetric space charge forces that are due to the unequal emittance in the two transverse planes. It is shown in this paper that when an LEBT mainly comprising solenoids transports a beam having unequal emittance in the two transverse planes and the linear space charge force is taken into account, the initial Twiss parameters can be modified to obtain the minimum and equal emittance at the LEBT exit. The TRACE3D calculations also prove the principle. However, when quadrupoles that are also rotationally asymmetric are involved in between solenoids, the coupling between the two transverse planes becomes more complicated and the emittance increase is usually unavoidable. A matching example using the CSNS （China Spallation Neutron Source） LEBT conditions is also presented.