Applying electric field to charged and polar particles between metallic plates: Extension of the Ewald method

Takae, Kyohei; Ōnuki, Akira

doi:10.1063/1.4821085

Cited by 21 publications

(42 citation statements)

References 59 publications

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“…Outside the layers, a homogeneously polarized state is realized 23,[26][27][28][29][30][31] with thickness H − 2d, where P (z) ∼ = P b and −dΨ(z)/dz ∼ = E b with…”

Section: Stern Layers and Bulk Polarizationmentioning

confidence: 99%

“…We can apply the 3D Ewald method due to the summation over h fully accounting for the image charges [23][24][25][26][27] . If the charge positions r i are shifted infinitesimally by dr i and E a by dE a , U m is changed by…”

Section: A Electrostatics Between Metal Wallsmentioning

confidence: 99%

“…(3) vanishes at z = 0 and H, leading to Eq.(2). The electrostatic energy U m is written as the sum [23][24][25][26] ,…”

Section: A Electrostatics Between Metal Wallsmentioning

confidence: 99%

“…In such studies, the Ewald method has been used to efficiently sum the electrostatic interactions 12,14 . Furthermore, we mention simulations on dipoles (and ions) in applied electric field [23][24][25][26][27][28][29][30][31] . Some groups [23][24][25][26][27] introduced image charges outside the cell to realize constant electric potentials at z = 0 and H under the periodic boundary condition in the x and y axes.…”

Section: Introductionmentioning

confidence: 99%

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Fluctuations of local electric field and dipole moments in water between metal walls

Takae

Ōnuki

2015

The Journal of Chemical Physics

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We examine the thermal fluctuations of the local electric field E loc k and the dipole moment µ k in liquid water at T = 298 K between metal walls in electric field applied in the perpendicular direction. We use analytic theory and molecular dynamics simulation. In this situation, there is a global electrostatic coupling between the surface charges on the walls and the polarization in the bulk. Then, the correlation function of the polarization density pz(r) along the applied field contains a homogeneous part inversely proportional to the cell volume V . Accounting for the longrange dipolar interaction, we derive the Kirkwood-Fröhlich formula for the polarization fluctuations when the specimen volume v is much smaller than V . However, for not small v/V , the homogeneous part comes into play in dielectric relations. We also calculate the distribution of E loc k in applied field. As a unique feature of water, its magnitude |E loc k | obeys a Gaussian distribution with a large mean value E0 ∼ = 17 V/nm, which arises mainly from the surrounding hydrogen-bonded molecules. Since |µ k |E0 ∼ 30kBT , µ k becomes mostly parallel to E loc k . As a result, the orientation distributions of these two vectors nearly coincide, assuming the classical exponential form. In dynamics, the component of µ k (t) parallel to E loc k (t) changes on the timescale of the hydrogen bonds ∼ 5 ps, while its smaller perpendicular component undergoes librational motions on timescales of 0.01 ps.

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“…Outside the layers, a homogeneously polarized state is realized 23,[26][27][28][29][30][31] with thickness H − 2d, where P (z) ∼ = P b and −dΨ(z)/dz ∼ = E b with…”

Section: Stern Layers and Bulk Polarizationmentioning

confidence: 99%

Section: A Electrostatics Between Metal Wallsmentioning

confidence: 99%

“…(3) vanishes at z = 0 and H, leading to Eq.(2). The electrostatic energy U m is written as the sum [23][24][25][26] ,…”

Section: A Electrostatics Between Metal Wallsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Fluctuations of local electric field and dipole moments in water between metal walls

Takae

Ōnuki

2015

The Journal of Chemical Physics

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“…This should include both an explicit simulation of the interaction with the electrode [126], as well as charge equilibration effects across the interface [127]. Finally, the embedding procedure can also be interfaced with a quantummechanically treated region in cases where a quantum description of the electronic state proves essential.…”

Section: Summary: Long-range Polarized Embeddingmentioning

confidence: 99%

The (Non-)Local Density of States of Electronic Excitations in Organic Semiconductors

Poelking

2018

Springer Theses

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The (Non-)Local Density of States of Electronic Excitations in Organic Semiconductors The rational design of organic semiconductors for optoelectronic devices relies on a detailed understanding of how their molecular and morphological structure condition the energetics and dynamics of charged and excitonic states. Investigating the role of molecular architecture, conformation, orientation and packing, this work reveals mechanisms that shape the spatially resolved densities of states in organic, small-molecular and polymeric heterostructures and mesophases. The underlying computational framework combines multiscale simulations of the material morphology at atomistic and coarse-grained resolution with a long-range-polarized embedding technique to resolve the electronic structure of the molecular solid. We show that longrange electrostatic interactions tie the energetics of microscopic states to the mesoscopic structure, with a qualitative and quantitative impact on charge-carrier level profiles across organic interfaces. The computational approach provides quantitative access to the charge-density-dependent opencircuit voltage of planar heterojunctions. The derived and experimentally verified relationships between molecular orientation, architecture, level profiles and open-circuit voltage rationalize the acceptor-donor-acceptor pattern for donor materials in high-performing solar cells. Proposing a pathway for barrier-less dissociation of charge transfer states, we highlight how mesoscale fields generate charge splitting and detrapping forces in systems with finite interface roughness. The associated design rules reflect the dominant role played by lowest-energy configurations at the interface. Acknowledgements 121 Die (nicht-)lokale Zustandsdichte elektronischer Anregungen in organischen Halbleitern List of Publications 123Bibliography 125 Chapter 1 Organic Electronics in a NutshellThe discovery of conductive polymers in the 1970s [1,2] -rewarded with the Nobel prize in chemistry in the year 2000 -and subsequent development of the first polymeric electronic devices in the 1980s [3-5] have marked the beginnings of a vast interdisciplinary research field referred to as organic electronics. Drawing from both polymeric and small-molecular semiconductors, organic thin-film transistors, solar cells, light-emitting diodes, photodetectors and sensors name just a few out of many applications that make use of the supreme chemical versatility and mechanical flexibility of the underlying "soft" molecular materials. Furthermore enabling low-temperature solution-based processing, printing and spray coating, organic electronics is set to complement the conventional silicon-based electronics in diverse waysadding functionality and improving sustainability. This introductory chapter will provide a short review of the materials and device physics, as well as of new trends and challenges that emerged in the field over the past decade. MaterialsOrganic semiconductors are molecular materials that exist at the interface between orga...

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Long-Range Polarized Embedding of Electronic Excitations

Poelking

2017

Springer Theses

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Applying electric field to charged and polar particles between metallic plates: Extension of the Ewald method

Cited by 21 publications

References 59 publications

Fluctuations of local electric field and dipole moments in water between metal walls

Fluctuations of local electric field and dipole moments in water between metal walls

The (Non-)Local Density of States of Electronic Excitations in Organic Semiconductors

Long-Range Polarized Embedding of Electronic Excitations

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