Charge localization in multiply charged clusters and their electrical properties: some insights into electrospray droplets

The Journal of Chemical Physics
David A BonhommeauMarie-Pierre Gaigeot

Abstract

The surface composition of charged Lennard-Jones clusters A(N) (n+), composed of N particles (55 ≤ N ≤ 1169) among which n are positively charged with charge q, thus having a net total charge Q = nq, is investigated by Monte Carlo with Parallel Tempering simulations. At finite temperature, the surface sites of these charged clusters are found to be preferentially occupied by charged particles carrying large charges, due to Coulombic repulsions, but the full occupancy of surface sites is rarely achieved for clusters below the stability limit defined in this work. Large clusters (N = 1169) follow the same trends, with a smaller propensity for positive particles to occupy the cluster surface at non-zero temperature. We show that these charged clusters rather behave as electrical spherical conductors for the smaller sizes (N ≤ 147) but as spheres uniformly charged in their volume for the larger sizes (N = 1169).

References

Jan 15, 1996·Physical Review. B, Condensed Matter·J R MorrisK M Ho
Apr 25, 1994·Physical Review Letters·E L AltschulerF Wooten
Nov 10, 2000·Journal of the American Society for Mass Spectrometry·A T IavaroneE R Williams
Sep 2, 2003·Angewandte Chemie·John B Fenn
Feb 21, 2004·Science·Bruce C Garrett
Oct 29, 2005·The Journal of Chemical Physics·Isidore LastJoshua Jortner
Mar 18, 2006·The Journal of Chemical Physics·Eva G Noya, Jonathan P K Doye
Mar 24, 2006·The Journal of Physical Chemistry. B·Ioan MargineanAkos Vertes
Apr 13, 2006·Chemical Reviews·Sandhya GopalakrishnanMary Jane Shultz
Apr 13, 2006·Chemical Reviews·Tsun-Mei Chang, Liem X Dang
Nov 17, 2006·The Journal of Physical Chemistry. a·Joshua T MazeMartin F Jarrold
Aug 11, 2007·The Journal of Chemical Physics·E G NoyaA A Louis
Nov 28, 2008·The Journal of Physical Chemistry. a·Lloyd W ZilchMartin F Jarrold
Jun 25, 2009·Mass Spectrometry Reviews·Paul Kebarle, Udo H Verkerk
Jul 16, 2010·Trends in Biochemical Sciences·Min Zhou, Carol V Robinson
Aug 12, 2010·Journal of the American Chemical Society·Elias Ahadi, Lars Konermann
May 17, 2011·Journal of the American Chemical Society·Robert VáchaSylvie Roke
May 1, 2008·Journal of Chemical Theory and Computation·Luca MonticelliSiewert-Jan Marrink

❮ Previous
Next ❯

Citations

Feb 11, 2014·The Journal of Physical Chemistry. B·Alexandre PerretAlexander Alijah

❮ Previous
Next ❯

Software Mentioned

GMIN
MCPT

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.

Related Papers

Journal of Physics. Condensed Matter : an Institute of Physics Journal
Mark A MillerMarie-Pierre Gaigeot
Journal of the American Chemical Society
Elias Ahadi, Lars Konermann
Trends in Biochemical Sciences
Min Zhou, Carol V Robinson
The Journal of Chemical Physics
Isidore LastJoshua Jortner
Physical Chemistry Chemical Physics : PCCP
Erik G MarklundCarl Caleman
© 2021 Meta ULC. All rights reserved