On the computation of long-range interactions in fluids under confinement:Application to pore systems with various types of spatial periodicity

Evangelia Pantatosaki; George K.Papadopoulos

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On the computation of long-range interactions in fluids under confinement:Application to pore systems with various types of spatial periodicity

机译：约束条件下流体远距离相互作用的计算：在各种空间周期性孔隙系统中的应用

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The problem of computing accurately the long-range Coulomb interactions in physical systems is investigated focusing mainly on the atomistic simulation of fluids sorbed in porous solids.Several articles involving theory and computation of long-range interactions in charged systems are reviewed,in order to explore the possibility of adapting or developing methodology in the field of computer simulation of sorbate molecules inside nanostructures modeled through a three-dimensional (crystal frameworks),two-dimensional (slit-shaped pores),or one-dimensional (cylindrical pores) replication of their unit cell.For this reason we digitally reconstruct selected paradigms of three-dimensional microporous structures which exhibit different spatial periodicities such as the zeolite crystals of MFI and FAU type,graphitic slit-shaped pores,and single-wall carbon nanotubes in order to study the sorption of CO2,N2,and H2 via grand canonical Monte Carlo simulation;the predicted data are compared with experimental measurements found elsewhere.Suitable technical adjustments to the use of conventional Ewald technique,whenever it is possible,prove to be effective in the computation of electrostatic field of all the categories studied in this work.

机译：主要针对吸附在多孔固体中的流体进行了原子模拟，研究了精确计算物理系统中远程库仑相互作用的问题。回顾了几篇涉及带电系统中远程相互作用的理论和计算的文章，以探讨通过三维（晶体框架），二维（狭缝形孔）或一维（圆柱形孔）复制建模的纳米结构内部的山梨酸酯分子在计算机模拟领域中的适应或开发方法的可能性因此，我们以数字方式重建具有不同空间周期性的三维微孔结构的选定范式，例如MFI和FAU型沸石晶体，石墨狭缝形孔和单壁碳纳米管，以研究这种结构。通过经典的蒙特卡洛模拟吸附CO2，N2和H2;将预测数据与e只要有可能，对常规Ewald技术的使用进行适当的技术调整，就可以有效地计算出本文研究的所有类别的静电场。

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《The Journal of Chemical Physics》 |2007年第16期|共11页
作者
Evangelia Pantatosaki; George K.Papadopoulos;
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1. On the computation of long-range interactions in fluids under confinement:Application to pore systems with various types of spatial periodicity [J] . Evangelia Pantatosaki, George K.Papadopoulos The Journal of Chemical Physics . 2007,第16期

机译：约束条件下流体远距离相互作用的计算：在各种空间周期性孔隙系统中的应用
2. Kinetic theory of spatially homogeneous systems with long-range interactions: III. Application to power law potentials, plasmas, stellar systems, and to the HMF model [J] . Chavanis Pierre-Henri European Physical Journal Plus . 2013,第10期

机译：具有长程相互作用的空间均匀系统的动力学理论：III。应用于幂律势，等离子，恒星系统和HMF模型
3. Application of Computational Fluid Dynamics and Fluid-Structure Interaction Method to the Lubrication Study of a Rotor-Bearing System [J] . Huiping Liu, Hua Xu, Peter J. Ellison, Tribology letters . 2010,第3期

机译：计算流体力学和流固耦合方法在转子轴承系统润滑研究中的应用
4. APPLICATION OF COMPUTATIONAL FLUID DYNAMICS AND FLUID-SOLID- INTERACTION METHOD TO ROTOR-BEARING SYSTEM [C] . Huiping Liu, Hua Xu, Peter Ellison, Proceedings of the ASME/STLE international joint tribology conference 2009 . 2009

机译：计算流体动力学和流固耦合方法在转子轴承系统中的应用
5. Theory of domain patterns in systems with long-range interactions of Coulombic type. [D] . Muratov, Cyrill B. 1998

机译：具有库仑型远程相互作用的系统中的域模式理论。
6. Long-Range Lennard-Jones and Electrostatic Interactions in Interfaces: Application of the Isotropic Periodic Sum Method [O] . Jeffery B. Klauda, Xiongwu Wu, Richard W. Pastor, -1

机译：界面中的长距离Lennard-Jones和静电相互作用：各向同性周期求和方法的应用
7. The numerical accuracy of truncated Ewald sums for periodic systems with long-range Coulomb interactions [O] . Gerhard Hummer 2013

机译：具有长程库仑相互作用的周期系统的截断Ewald和的数值精度
8. Exact computation of derivatives with differential algebra and applications to beam dynamics. Part 1, A survey of differential algebra and its use for the extraction of maps to arbitrary order; Part 2, Normal form methods for complicated periodic systems: [R] . Berz, M., Forest, E., Irwin, J. 1988

机译：用微分代数精确计算导数并应用于梁动力学。第1部分，差分代数的调查及其用于将地图提取到任意顺序的用途;第2部分，复杂周期系统的正规形式方法：

On the computation of long-range interactions in fluids under confinement:Application to pore systems with various types of spatial periodicity

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