Manipulating Interactions between Dielectric Particles with Electric Fields: A General Electrostatic Many-Body Framework

Hassan, Muhammad; Williamson, Connor; Baptiste, Joshua; Braun, Stefanie; Stace, A. J.; Besley, Elena; Stamm, Benjamin

doi:10.1021/acs.jctc.2c00008

Cited by 2 publications

(23 citation statements)

References 56 publications

(109 reference statements)

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“…For example, the proposed method 4 has been applied to study the stability and melting of ionic colloidal crystals in an external electric field. Leunissen et al 22 centered cubic-type (cesium chloride) crystals were formed, which could be reversibly destabilized by the application of an electric field.…”

Section: Discussionmentioning

confidence: 99%

“… Manipulating particle interactions with electric fields and point charges: A general electrostatic many-body frameworkHassanM.WilliamsonC.BaptisteJ.BraunS.StaceA. J.StammB.BesleyE. Hassan, M. Williamson, C. Baptiste, J. Braun, S. Stace, A. J. Stamm, B. Besley, E. Journal of Chemical Theory and Computation20221862816296 …”

Section: Key Referencesmentioning

confidence: 99%

“…4,16 A many-body electrostatic method with linear scaling of the approximate solution with respect to the number of particles has recently been demonstrated. 4 It also has an additional capability of representing local surface charges as point charges or as patches through the description of nonuniform surface charge density. 4 These major advancements in electrostatic theory 1,2,14,18 and their numerical realizations 4,16 explain how these interactions can influence the assembly of particles into structured functional materials, ultimately leading to the discoveries of novel, tunable, hierarchically structured assemblies and architectures.…”

Section: ■ Introductionmentioning

confidence: 99%

“…The search for accurate methods providing a general description and deeper understanding of electrostatic interactions in the gas phase, in solution, and on surfaces remains a subject of intense interest. − Gas phase experiments where charged particles conform to the Rayleigh instability relationship, such as Coulomb fission of multiply charged clusters and the production of multiply charged ions through electron impact ionization, − can be readily modeled using electrostatic theory describing the interaction between two charged dielectric particles in vacuum . This theory takes into account charge induced surface polarization, i.e.…”

Section: Introductionmentioning

confidence: 99%

“…However, as particles approach one another a very significant number of multipolar polarization terms is required for the energy to converge to its correct value . For many-body electrostatic problems, quantitatively accurate predictions require particularly efficient and nontrivial numerical solutions. , A many-body electrostatic method with linear scaling of the approximate solution with respect to the number of particles has recently been demonstrated . It also has an additional capability of representing local surface charges as point charges or as patches through the description of nonuniform surface charge density …”

Section: Introductionmentioning

confidence: 99%

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Recent Developments in the Methods and Applications of Electrostatic Theory

Besley

2023

Acc. Chem. Res.

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Conspectus The review improves our understanding of how electrostatic interactions in the electrolyte, gas phase, and on surfaces can drive the fragmentation and assembly of particles. This is achieved through the overview of our advanced theoretical and computational modeling toolbox suitable for interpretation of experimental observations and discovery of novel, tunable assemblies and architectures. In the past decade, we have produced a significant, fundamental body of work on the development of comprehensive theories based on a rigorous mathematical foundation. These solutions are capable of accurate predictions of electrostatic interactions between dielectric particles of arbitrary size, anisotropy, composition, and charge, interacting in solvents, ionized medium, and on surfaces. We have applied the developed electrostatic approaches to describe physical and chemical phenomena in dusty plasma and planetary environments, in Coulomb fission and electrospray ionization processes, and in soft matter, including a counterintuitive but widespread attraction between like-charged particles. Despite its long history, the search for accurate methods to provide a deeper understanding of electrostatic interactions remains a subject of significant interest, as manifested by a constant stream of theoretical and experimental publications. While major international effort in this area has focused predominantly on the computational modeling of biocatalytic and biochemical performance, we have expanded the boundaries of accuracy, generality, and applicability of underlying theories. Simple solvation models, often used in calculating the electrostatic component of molecular solvation energy and polarization effects of solvent, rarely go beyond the induced dipole approximation because of computational costs. These approximations are generally adequate at larger separation distances; however, as particles approach the touching point, more advanced charged-induced multipolar descriptions of the electrostatic interactions are required to describe accurately a collective behavior of polarizable neutral and charged particles. At short separations, the electrostatic forces involving polarizable dielectric and conducting particles become nonadditive which necessitates further developments of quantitatively accurate many-body approaches. In applications, the electrostatic response of materials is commonly controlled by externally applied electric fields, an additional complex many-body problem that we have addressed most recently, both theoretically and numerically. This review reports on the most significant results and conclusions underpinning these recent advances in electrostatic theory and its applications. We first discuss the limitations of classical approaches to interpreting electrostatic phenomena in electrolytes and complex plasmas, leading to an extended analytical theory suitable for accurate estimation of the electrostatic forces in a dilute solution of a strong electrolyte. We then introduce the concept and numerical rea...

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Section: Discussionmentioning

confidence: 99%