Relative Permittivity of Stockmayer-Type Model Fluids from MD Simulations and COFFEE

2020 ◽  
Vol 65 (12) ◽  
pp. 5891-5896
Author(s):  
Maximilian Kohns ◽  
Joshua Marx ◽  
Kai Langenbach
Keyword(s):  
Relative Permittivity ◽  
Md Simulations ◽  
Type Model ◽  
Model Fluids

scholarly journals Correction to “Relative Permittivity of Dipolar Model Fluids from Molecular Simulation and from the Co-Oriented Fluid Functional Equation for Electrostatic Interactions”

2021 ◽  
Author(s):  
Kai Langenbach ◽  
Maximilian Kohns
Keyword(s):  
Functional Equation ◽  
Molecular Simulation ◽  
Relative Permittivity ◽  
Electrostatic Interactions ◽  
Model Fluids ◽  
Dipolar Model

Correction to “Relative Permittivity of Dipolar Model Fluids from Molecular Simulation and from the Co-Oriented Fluid Functional Equation for Electrostatic Interactions”

scholarly journals Relative Permittivity of Dipolar Model Fluids from Molecular Simulation and from the Co-Oriented Fluid Functional Equation for Electrostatic Interactions

2021 ◽  
Author(s):  
Kai Langenbach ◽  
Maximilian Kohns
Keyword(s):  
Functional Equation ◽  
Electric Fields ◽  
Relative Permittivity ◽  
Electrostatic Interactions ◽  
Equations Of State ◽  
Orientation Distribution ◽  
Theoretical Expression ◽  
Dipolar Fluids ◽  
Model Fluids ◽  
Dipolar Model

The relative permittivity of dipolar fluids is important in many industrial and scientific applications, e.g. whenever electrolytes or electromagnetic fields are present. For non-polarizable model molecules, it is directly linked to the mutual molecular orientation and thereby usually not accessible by equations of state. However, the recently developed Co-Oriented Fluid Functional Equation for Electrostatic interactions (COFFEE) allows for calculating the orientation distribution function of simple polar molecules and thereby establishes a connection between the thermodynamic behavior and the relative permittivity. In this article, we develop an expression to calculate the relative permittivity from the orientation distribution known from COFFEE. Furthermore, we calculate the relative permittivity of simple polar fluids using molecular simulations. We study the original Stockmayer fluid and the shifted Stockmayer fluid, in which the dipole is shifted away from the Lennard-Jones center along the dipole axis. For both fluids, different dipole strengths are investigated. The results from the theoretical expression from COFFEE are compared to the simulation data. Thereby, a possible link between polar equations of state and electric fields or electrolytes is developed.

Flight Control of a Twin-Rotor Type Model Helicopter Based on First-Order Approximate Linearization

2014 ◽  
Vol 134 (9) ◽  
pp. 1269-1270 ◽  
Author(s):  
Hiroki Noma ◽  
Shun Tanabe ◽  
Takao Sato ◽  
Nozomu Araki ◽  
Yasuo Konishi
Keyword(s):  
Flight Control ◽  
Type Model ◽  
First Order ◽  
Model Helicopter ◽  
Approximate Linearization ◽  
Twin Rotor ◽  
Rotor Type

Efficient Treatment of Fixed and Induced Dipolar Interactions

2000 ◽  
Vol 653 ◽  
Author(s):  
Celeste Sagui ◽  
Thoma Darden
Keyword(s):  
Molecular Dynamics ◽  
Md Simulations ◽  
Lagrangian Formalism ◽  
Dipolar Interactions ◽  
Time Step ◽  
Efficient Treatment ◽  
Particle Mesh Ewald ◽  
Fixed Charges ◽  
Self Consistency ◽  
Induced Dipoles

AbstractFixed and induced point dipoles have been implemented in the Ewald and Particle-Mesh Ewald (PME) formalisms. During molecular dynamics (MD) the induced dipoles can be propagated along with the atomic positions either by interation to self-consistency at each time step, or by a Car-Parrinello (CP) technique using an extended Lagrangian formalism. The use of PME for electrostatics of fixed charges and induced dipoles together with a CP treatment of dipole propagation in MD simulations leads to a cost overhead of only 33% above that of MD simulations using standard PME with fixed charges, allowing the study of polarizability in largemacromolecular systems.

QUASI-ONE-DIMENSIONAL SEPARATION TYPE MODEL OF PSEUDO-SHOCK IN A DUCT

2013 ◽  
Vol 44 (5) ◽  
pp. 639-664 ◽  
Author(s):  
Evgeniy Aleksandrovich Meshcheryakov ◽  
Violetta Vasilievna Yashina
Keyword(s):  
Type Model ◽  
One Dimensional
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