Potential parameters and surface areas from third-order gas–solid interactions

1968 ◽  
Vol 46 (10) ◽  
pp. 1781-1785 ◽  
Author(s):  
Robert. Wolfe. ◽  
John. R. Sams
Keyword(s):  
Interaction Potential ◽  
Effective Interaction ◽  
Interaction Model ◽  
Third Order ◽  
Potential Models ◽  
Saturation Phenomenon ◽  
Surface Areas ◽  
Theoretical Predictions ◽  
Three Body ◽  
Potential Parameters

Values of the effective interaction potential between a pair of adsorbed molecules are evaluated in terms of different potential models for argon adsorbed on two carbon surfaces. The resultant three-body (admolecule–admolecule–solid) energies are not in accord with independent theoretical predictions. It is suggested that the results may be indicative of a saturation phenomenon. The apparent areas of both powders are nearly independent of the assumed interaction model, a fact which lends weight to the quantitative significance of surface areas determined by this method.

Development of the ChIMES Force Field for Reactive Molecular Systems: Carbon Monoxide at Extreme Conditions

2019 ◽  
Author(s):  
Rebecca Lindsey ◽  
Nir Goldman ◽  
Laurence E. Fried ◽  
Sorin Bastea
Keyword(s):  
Carbon Monoxide ◽  
Molecular System ◽  
Interaction Model ◽  
System Size ◽  
Single Atom ◽  
Reactive System ◽  
Extreme Conditions ◽  
Ambient Conditions ◽  
Molecular Systems ◽  
Three Body

<p>The interatomic Chebyshev Interaction Model for Efficient Simulation (ChIMES) is based on linear combinations of Chebyshev polynomials describing explicit two- and three-body interactions. Recently, the ChIMES model has been developed and applied to a molten metallic system of a single atom type (carbon), as well as a non-reactive molecular system of two atom types at ambient conditions (water). Here, we continue application of ChIMES to increasingly complex problems through extension to a reactive system. Specifically, we develop a ChIMES model for carbon monoxide under extreme conditions, with built-in transferability to nearby state points. We demonstrate that the resulting model recovers much of the accuracy of DFT while exhibiting a 10<sup>4</sup>increase in efficiency, linear system size scalability and the ability to overcome the significant system size effects exhibited by DFT.</p>

scholarly journals Thermodynamics of order and randomness in dopant distributions inferred from atomically resolved imaging

2021 ◽  
Vol 7 (1) ◽  
Author(s):  
Lukas Vlcek ◽  
Shize Yang ◽  
Yongji Gong ◽  
Pulickel Ajayan ◽  
Wu Zhou ◽  
...  
Keyword(s):  
Effective Interaction ◽  
Mean Field ◽  
Interaction Model ◽  
Optimization Techniques ◽  
Statistical Hypothesis ◽  
Structure Property ◽  
Statistical Hypothesis Testing ◽  
Stochastic Representation ◽  
Scanning Transmission ◽  
Complex Structural

AbstractExploration of structure-property relationships as a function of dopant concentration is commonly based on mean field theories for solid solutions. However, such theories that work well for semiconductors tend to fail in materials with strong correlations, either in electronic behavior or chemical segregation. In these cases, the details of atomic arrangements are generally not explored and analyzed. The knowledge of the generative physics and chemistry of the material can obviate this problem, since defect configuration libraries as stochastic representation of atomic level structures can be generated, or parameters of mesoscopic thermodynamic models can be derived. To obtain such information for improved predictions, we use data from atomically resolved microscopic images that visualize complex structural correlations within the system and translate them into statistical mechanical models of structure formation. Given the significant uncertainties about the microscopic aspects of the material’s processing history along with the limited number of available images, we combine model optimization techniques with the principles of statistical hypothesis testing. We demonstrate the approach on data from a series of atomically-resolved scanning transmission electron microscopy images of MoxRe1-xS2 at varying ratios of Mo/Re stoichiometries, for which we propose an effective interaction model that is then used to generate atomic configurations and make testable predictions at a range of concentrations and formation temperatures.

Classical Molecular Dynamics Simulation of Structural and Dynamical Properties of II-VI and III-V Semiconductors

2006 ◽  
Vol 258-260 ◽  
pp. 522-530 ◽  
Author(s):  
José Pedro Rino ◽  
Paulo S. Branício ◽  
Denílson S. Borges
Keyword(s):  
Interaction Potential ◽  
Dipole Interaction ◽  
Van Der Waals Interactions ◽  
Dynamics Simulation ◽  
Static Structure Factor ◽  
Static Structure ◽  
Liquid Phases ◽  
Bond Stretching ◽  
Dynamical Properties ◽  
Three Body

An effective inter-atomic potential is proposed in order to describe structural and dynamical properties of II-VI and III-V semiconductors. The interaction potential consists of twoand three-body interactions. The two-body term takes into account steric repulsion, charge-induce dipole interaction due to the electronic polarizability of ions, Coulomb interaction due to charge transfer between ions, and dipole-dipole (van der Waals) interactions. The three-body term, which has a modified Stillinger-Weber form, describes bond-bending as well as bond-stretching effects. Here we report the fitting and the application of this interaction potential for InP in the crystalline phase and for CdTe in the crystalline and liquid phases. The structural correlations are discussed through pair distribution, coordination number and bond-angle functions. Vibrational density of states for InP and CdTe as well as the static structure factor for liquid CdTe are in very good agreement with experimental data.

Investigation an Effective Interaction Potential of Dust Particles in Nonideal Dusty Plasma

2010 ◽  
Vol 51 (6) ◽  
pp. 514-518 ◽  
Author(s):  
T. S. Ramazanov ◽  
S. K. Kodanova ◽  
T. T. Daniyarov ◽  
Zh. A. Moldabekov
Keyword(s):  
Dusty Plasma ◽  
Interaction Potential ◽  
Effective Interaction ◽  
Dust Particles

Temperature Dependence of Second and Higher Order Elastic Constants of Orientationally Disordered (NH4I)x (KI)1-x Mixed Crystals

2014 ◽  
Vol 1047 ◽  
pp. 65-70 ◽  
Author(s):  
Alpana Tiwari
Keyword(s):  
Elastic Constants ◽  
Body Force ◽  
Coupling Effect ◽  
Second Order ◽  
Mixed Crystals ◽  
Elastic Behaviour ◽  
Coupling Term ◽  
Third Order ◽  
Third Order Elastic Constants ◽  
Three Body

We have incorporated the translational rotational (TR) coupling effects in the framework of three body force shell model (TSM) to develop an extended TSM (ETSM). This ETSM has been applied to reveal the second order elastic constants (C11, C12and C44) in the dilute regimes 0≤ x ≤ 0.50 as a function of temperature for 10K≤T≤300K. The anomalous elastic behaviour in C44below 100 K has been depicted well by ETSM results in the orientationally disordered (NH4I)x(KI)1-xmixed crystals. In order to present a visual comparison of the TR-coupling effect on second order elastic constants, we have evaluated the SOECs with and without TR coupling term in ETSM. Besides third order elastic constants have also been studied and discussed for concentration range 0≤x≤0.50 as a function of temperature for 10K≤T≤300K.

scholarly journals Constituent quark models for hadronic systems

2019 ◽  
Vol 199 ◽  
pp. 05011
Author(s):  
Zahra Ghalenovi
Keyword(s):  
Constituent Quark ◽  
Potential Models ◽  
Quark Models ◽  
Three Body

In this work we introduce two different potential models for hadronic systems such that the QCD concepts of the quark-quark and quark-antiquark interactions be satisfied. We present the simple methods to solve two- and three-body equation of meson and baryon systems respectively. The introduced models are studied in the relativistic and non-relativistic limits.

scholarly journals Static and dynamic properties of decane/water microemulsions stabilized by cetylpyridinium chloride cationic surfactant and octanol cosurfactant

RSC Advances ◽  
2020 ◽  
Vol 10 (59) ◽  
pp. 36155-36163
Author(s):  
M. Lemaalem ◽  
R. Ahfir ◽  
A. Derouiche ◽  
M. Filali
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Physical Properties ◽  
Cationic Surfactant ◽  
Interaction Potential ◽  
Dynamic Properties ◽  
Effective Interaction ◽  
Cetylpyridinium Chloride ◽  
Dynamics Simulation

We report a molecular dynamics simulation using a proven effective interaction potential to study the physical properties of decane/water microemulsions.

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