arXivDaily arXiv每日学术速递 周一至周五更新
arXiv周末暂无论文更新,休息一下吧,周末愉快~~
arXiv 1702.05196math.NAcs.NA
收藏

泊松-玻尔方程的后验分析及高效细化策略

A Posteriori Analysis and Efficient Refinement Strategies for the Poisson-Boltzmann Equation

The University of New Mexico(新墨西哥大学)

Jehanzeb H. Chaudhry

AI总结:

本文通过后验分析量化泊松-玻尔方程解的误差,提出高效细化策略以提高溶剂化自由能计算的精度。

摘要:

泊松-玻尔方程(PBE)用于建模电解质溶液中带电体(如分子和蛋白质)的静电相互作用。由于存在奇点、不连续系数和边界条件,PBE的数值求解具有挑战性,常导致较大误差。本文采用基于伴随的后验分析方法,准确量化有限元解中重要的感兴趣量——溶剂化自由能的误差。我们识别了各种误差来源,并基于后验误差估计提出新的细化策略。

英文摘要:

The Poisson-Boltzmann equation (PBE) models the electrostatic interactions of charged bodies such as molecules and proteins in an electrolyte solvent. The PBE is a challenging equation to solve numerically due to the presence of singularities, discontinuous coefficients and boundary conditions. Hence, there is often large error in the numerical solution of the PBE that needs to be quantified. In this work, we use adjoint based a posteriori analysis to accurately quantify the error in an important quantity of interest, the solvation free energy, for the finite element solution of the PBE. We identify various sources of error and propose novel refinement strategies based on a posteriori error estimates.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

↑