PMID- 25723189
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20150514
LR  - 20150324
IS  - 1520-5827 (Electronic)
IS  - 0743-7463 (Linking)
VI  - 31
IP  - 11
DP  - 2015 Mar 24
TI  - Electric double-layer structure in primitive model electrolytes: comparing 
      molecular dynamics with local-density approximations.
PG  - 3553-62
LID - 10.1021/la5048936 [doi]
AB  - We evaluate the accuracy of local-density approximations (LDAs) using explicit 
      molecular dynamics simulations of binary electrolytes comprised of equisized ions 
      in an implicit solvent. The Bikerman LDA, which considers ions to occupy a 
      lattice, poorly captures excluded volume interactions between primitive model 
      ions. Instead, LDAs based on the Carnahan-Starling (CS) hard-sphere equation of 
      state capture simulated values of ideal and excess chemical potential profiles 
      extremely well, as well as the relationship between surface charge density and 
      electrostatic potential. Excellent agreement between the EDL capacitances 
      predicted by CS-LDAs and computed in molecular simulations is found even in 
      systems where ion correlations drive strong density and free charge oscillations 
      within the EDL, despite the inability of LDAs to capture the oscillations in the 
      detailed EDL profiles.
FAU - Giera, Brian
AU  - Giera B
AD  - daggerDepartment of Chemical Engineering, University of California-Santa Barbara, 
      Santa Barbara, California 93106, United States.
AD  - double daggerLawrence Livermore National Laboratory, Livermore, California 94551, United 
      States.
FAU - Henson, Neil
AU  - Henson N
AD  -  section signLos Alamos National Laboratory, Los Alamos, New Mexico 87545, United States.
FAU - Kober, Edward M
AU  - Kober EM
AD  -  section signLos Alamos National Laboratory, Los Alamos, New Mexico 87545, United States.
FAU - Shell, M Scott
AU  - Shell MS
AD  - daggerDepartment of Chemical Engineering, University of California-Santa Barbara, 
      Santa Barbara, California 93106, United States.
FAU - Squires, Todd M
AU  - Squires TM
AD  - daggerDepartment of Chemical Engineering, University of California-Santa Barbara, 
      Santa Barbara, California 93106, United States.
LA  - eng
PT  - Journal Article
DEP - 20150310
PL  - United States
TA  - Langmuir
JT  - Langmuir : the ACS journal of surfaces and colloids
JID - 9882736
EDAT- 2015/02/28 06:00
MHDA- 2015/02/28 06:01
CRDT- 2015/02/28 06:00
PHST- 2015/02/28 06:00 [entrez]
PHST- 2015/02/28 06:00 [pubmed]
PHST- 2015/02/28 06:01 [medline]
AID - 10.1021/la5048936 [doi]
PST - ppublish
SO  - Langmuir. 2015 Mar 24;31(11):3553-62. doi: 10.1021/la5048936. Epub 2015 Mar 10.