Non-neutrality in a charged slit pore

被引:22
作者
Lee, M [1 ]
Chan, KY [1 ]
机构
[1] UNIV HONG KONG,DEPT CHEM,HONG KONG,HONG KONG
关键词
D O I
10.1016/S0009-2614(97)00737-9
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Grand canonical Monte Carlo simulations are reported for restricted primitive model ions confined between two parallel char ed walls. Single-ion insertion/deletion in the grand canonical ensemble simulation allows individual ions inside the slit pore to equilibrate with an external solution. Due to the confinement effect, the net charge of the ions inside is less than that required to balance the wall charges. The residue charge increases with a narrower slit or a higher charge density on the walls. The ion distribution between the walls is reported and compared with the modified Gouy Chapman results. (C) 1997 Elsevier Science B.V.
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收藏
页码:56 / 62
页数:7
相关论文
共 12 条
[1]   THE STATISTICAL-MECHANICS OF THE ELECTRICAL DOUBLE-LAYER [J].
CARNIE, SL ;
TORRIE, GM .
ADVANCES IN CHEMICAL PHYSICS, 1984, 56 :141-253
[2]   INHOMOGENEOUS COULOMB FLUIDS WITH IMAGE INTERACTIONS BETWEEN PLANAR SURFACES .3. DISTRIBUTION-FUNCTIONS [J].
KJELLANDER, R ;
MARCELJA, S .
JOURNAL OF CHEMICAL PHYSICS, 1988, 88 (11) :7138-7146
[3]   NONNEUTRALITY IN A CHARGED CAPILLARY [J].
LO, WY ;
CHAN, KY .
MOLECULAR PHYSICS, 1995, 86 (04) :745-758
[4]   Violation of the electroneutrality condition in confined charged fluids [J].
LozadaCassou, M ;
Olivares, W ;
Sulbaran, B .
PHYSICAL REVIEW E, 1996, 53 (01) :522-530
[5]   GRAND-CANONICAL ENSEMBLE MONTE-CARLO SIMULATIONS OF DONNAN POTENTIALS, NONELECTRONEUTRALITY, ACTIVITY-COEFFICIENTS AND EXCESS ENERGY IN SPHERICAL CHARGED OR UNCHARGED PORES WITH RESTRICTED PRIMITIVE MODEL ELECTROLYTES [J].
RIVERA, SR ;
SORENSEN, TS .
MOLECULAR SIMULATION, 1994, 13 (02) :115-160
[6]   NEW MODELS FOR THE STRUCTURE OF THE ELECTROCHEMICAL INTERFACE [J].
SCHMICKLER, W ;
HENDERSON, D .
PROGRESS IN SURFACE SCIENCE, 1986, 22 (04) :323-420
[7]   ION AND POTENTIAL DISTRIBUTIONS IN CHARGED AND NONCHARGED PRIMITIVE SPHERICAL PORES IN EQUILIBRIUM WITH PRIMITIVE ELECTROLYTE SOLUTION CALCULATED BY GRAND CANONICAL ENSEMBLE MONTE-CARLO SIMULATION - COMPARISON WITH GENERALIZED DEBYE-HUCKEL AND DONNAN THEORY [J].
SORENSEN, TS ;
SLOTH, P .
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1992, 88 (04) :571-589
[8]   A MOLECULAR-DYNAMICS STUDY OF AN AQUEOUS LIL SOLUTION BETWEEN LENNARD-JONES WALLS [J].
SPOHR, E ;
HEINZINGER, K .
JOURNAL OF CHEMICAL PHYSICS, 1986, 84 (04) :2304-2309
[9]   ELECTRICAL DOUBLE-LAYERS .1. MONTE-CARLO STUDY OF A UNIFORMLY CHARGED SURFACE [J].
TORRIE, GM ;
VALLEAU, JP .
JOURNAL OF CHEMICAL PHYSICS, 1980, 73 (11) :5807-5816
[10]   PRIMITIVE MODEL ELECTROLYTES .1. GRAND CANONICAL MONTE-CARLO COMPUTATIONS [J].
VALLEAU, JP ;
COHEN, LK .
JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (11) :5935-5941