Abstract
Two main approaches in particle-based simulations for modeling a charged surface are using explicit, discrete charges and continuum, uniform charges. It is well-known that these two approaches could lead to substantially distinct ionic distributions, whereas a systematic exploration of the origin is still absent. In this short communication, we calculate the electrostatic force of a single point charge above a planar substrate characterized by a surface charge density and dielectric mismatch and compare the differences in the electrostatic forces produced by discrete and continuum representations of surface charges. We demonstrate that while the model of uniform surface charges gives a rather simple picture, the model of discrete surface charges can exhibit different scenarios, depending on the respective values of ion-surface distance versus lattice spacing and a self-image interaction parameter.
| Original language | English |
|---|---|
| Article number | 100184 |
| Journal | Colloids and Interface Science Communications |
| Volume | 30 |
| DOIs | |
| Publication status | Published - May 1 2019 |
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Keywords
- Charged interface
- Continuum model
- Discrete model
- Electrostatic
- Image charge
ASJC Scopus subject areas
- Biotechnology
- Physical and Theoretical Chemistry
- Surfaces, Coatings and Films
- Colloid and Surface Chemistry
- Materials Chemistry
Cite this
Modeling of a charged dielectric interface : Comparison of the continuum and discrete lattice representations of surface charges. / Yuan, Jiaxing; Wang, Yanwei.
In: Colloids and Interface Science Communications, Vol. 30, 100184, 01.05.2019.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Modeling of a charged dielectric interface
T2 - Comparison of the continuum and discrete lattice representations of surface charges
AU - Yuan, Jiaxing
AU - Wang, Yanwei
PY - 2019/5/1
Y1 - 2019/5/1
N2 - Two main approaches in particle-based simulations for modeling a charged surface are using explicit, discrete charges and continuum, uniform charges. It is well-known that these two approaches could lead to substantially distinct ionic distributions, whereas a systematic exploration of the origin is still absent. In this short communication, we calculate the electrostatic force of a single point charge above a planar substrate characterized by a surface charge density and dielectric mismatch and compare the differences in the electrostatic forces produced by discrete and continuum representations of surface charges. We demonstrate that while the model of uniform surface charges gives a rather simple picture, the model of discrete surface charges can exhibit different scenarios, depending on the respective values of ion-surface distance versus lattice spacing and a self-image interaction parameter.
AB - Two main approaches in particle-based simulations for modeling a charged surface are using explicit, discrete charges and continuum, uniform charges. It is well-known that these two approaches could lead to substantially distinct ionic distributions, whereas a systematic exploration of the origin is still absent. In this short communication, we calculate the electrostatic force of a single point charge above a planar substrate characterized by a surface charge density and dielectric mismatch and compare the differences in the electrostatic forces produced by discrete and continuum representations of surface charges. We demonstrate that while the model of uniform surface charges gives a rather simple picture, the model of discrete surface charges can exhibit different scenarios, depending on the respective values of ion-surface distance versus lattice spacing and a self-image interaction parameter.
KW - Charged interface
KW - Continuum model
KW - Discrete model
KW - Electrostatic
KW - Image charge
UR - http://www.scopus.com/inward/record.url?scp=85064711526&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85064711526&partnerID=8YFLogxK
U2 - 10.1016/j.colcom.2019.100184
DO - 10.1016/j.colcom.2019.100184
M3 - Article
VL - 30
JO - Colloids and Interface Science Communications
JF - Colloids and Interface Science Communications
SN - 2215-0382
M1 - 100184
ER -