Models of One-Dimensional Transport

提案#0206733 PI：托马斯周机构：洛杉矶加州大学标题：一维传输模型摘要所提出的研究探讨了一维通道中粒子传输的数学和物理方面。 不对称排斥过程（ASEP）的平均场分析将分析研究和扩展到包括空间变化的孔隙-颗粒相互作用和时间相关的行为。 一个三态ASEP也将被开发用于模拟质子传导沿着水导线。平均场和蒙特卡罗模拟将被用来获得稳态质子电流的质子浓度和跨孔的电位差的函数。 最后，将进行跨周期性结构的孔隙的相互作用的颗粒传输的分析。 将在Frenkel-Kontorowa型模型中探索与无公度相变的类比。孔输运是分离和催化技术、电化学应用和细胞功能至关重要的一般过程。 在连接两个颗粒储层的分子大小的小孔的限制下，被输送物质的运动可以被限制在一维。 一维孔隙是大量系统的合理模型，包括细胞中的离子通道（介导电解质平衡）和沸石（用于分离烃类产品和介导化学反应的矿物质）。 因此，可以预测分子进入结构化一维通道并在其中反应的速率的理论模型将有助于在工业和生物环境中设计分子定制的孔。 计算模拟将被用来验证所提出的理论模型。

Proposal #0206733PI: Thomas ChouInstitution: University of California at Los AngelesTitle: Models of One-Dimensional TransportABSTRACTThe proposed research explores the mathematical and physical aspects of particle transport in one-dimensional channels. Mean-field analysis of Asymmetric Exclusion Processes (ASEP) will be studied analytically and extended to include spatially varying pore-particle interactions and time-dependent behavior. A three-state ASEP will also be developed for modeling proton conduction along water wires. Mean-field and Monte Carlo simulations will be used to obtain steady-state proton currents as functions of both proton concentration and electric potential differences across the pore. Finally, an analysis of interacting particle transport across periodically structured pores will be performed. Analogies with commensurate-incommensurate phase transitions will be explored within Frenkel-Kontorowa type models. Pore transport is a general process vital for separations and catalysis technologies, electrochemical applications, and cell function. In the limit of small, molecular-sized pores connecting two particle reservoirs, the motions of the transported species can be restricted to one dimension. One-dimensional pores are reasonable models for an enormous number of systems including ion channels in cells (which mediate electrolyte balance) and zeolites (minerals that are used to separate hydrocarbon products and mediate chemical reactions). Therefore, theoretical models that can predict the rate at which molecules enter and react within structured one-dimensional channels will aid in the design of molecularly tailored pores in both the industrial and biological settings. Computational simulations will be used to validate the proposed theoretical models.