Szarvas János, Valiskó Mónika, Gillespie Dirk, Boda Dezső
Center for Natural Sciences, University of Pannonia, Egyetem u. 10, Veszprém 8200, Hungary.
Department of Physiology and Biophysics, Rush University Medical Center, Chicago, Illinois 60612, USA.
AIP Adv. 2024 Dec 24;14(12):125323. doi: 10.1063/5.0237169. eCollection 2024 Dec.
We present simulation results for the Donnan equilibrium between a homogeneous bulk reservoir and inhomogeneous confining geometries with varying number of restricted dimensions, . Planar slits ( = 1), cylindrical pores ( = 2), and spherical cavities ( = 3) are considered. The walls have a negative surface charge density. Because different dielectric constants are used in the reservoir and confined system, we used the Donnan grand canonical Monte Carlo method [Boda and Gillespie, J. Mol. Liq. , 123372 (2023)] to simulate the equilibrium. The systems with larger confining dimensionality produce greater adsorption of counterions (cations) into the confinements, so cation selectivity increases with increasing dimensionality. The systems with smaller dielectric constants produce more effective coion (anion) exclusion, so cation selectivity increases with decreasing dielectric constant. The combined effect of a more confining space and solvation penalty produces even more efficient anion exclusion and cation selectivity than each separately.
我们展示了均匀本体储库与具有不同受限维度数量的非均匀限制几何结构之间唐南平衡的模拟结果。考虑了平面狭缝（=1）、圆柱形孔隙（=2）和球形腔（=3）。壁具有负表面电荷密度。由于在储库和受限系统中使用了不同的介电常数，我们使用唐南巨正则蒙特卡罗方法[博达和吉莱斯皮，《分子液体杂志》，123372（2023）]来模拟平衡。具有较大限制维度的系统会使抗衡离子（阳离子）更多地吸附到限制区域中，因此阳离子选择性随维度增加而增加。具有较小介电常数的系统会产生更有效的同离子（阴离子）排斥，因此阳离子选择性随介电常数降低而增加。与单独的情况相比，更受限的空间和溶剂化惩罚的综合作用产生了更高效的阴离子排斥和阳离子选择性。
