Critical Evaluation of Benzene Analytical Nonbonded Force Fields. Reparametrization of the MM3 Potential

1995 ◽  
Vol 99 (38) ◽  
pp. 13868-13875 ◽  
Author(s):  
Jenoe Nagy ◽  
Vedene H. Smith ◽  
Donald F. Weaver
Keyword(s):  
Force Fields ◽  
Critical Evaluation

scholarly journals Adsorption of CO2, N2, CH4, and their mixtures on silicalite: A critical evaluation of force fields

2020 ◽  
Vol 26 (3) ◽  
pp. 295-308
Author(s):  
Sarah Arvelos ◽  
Thalles Diógenes ◽  
Eponina Hori ◽  
Romanielo Lobato
Keyword(s):  
Force Field ◽  
Molecular Simulation ◽  
Force Fields ◽  
Critical Evaluation ◽  
Computational Power ◽  
Potential Accuracy ◽  
Simulation Results ◽  
Adsorption Of Co2 ◽  
Reliable Software ◽  
Potential Use

The use of molecular simulation has been growing in the field of engineering, fueled not just by the advances in computational power but also on the availability of reliable software. One potential use of molecular simulation is related to the screening of materials for a specific application. The reliability of molecular simulation results depends on the trustworthiness of the force field used, which for engineering purposes should be as simple as possible. This work provides an evaluation of the potential accuracy cost of using simple generic force fields to predict the adsorption of CO2, CH4, N2 and their mixtures on MFI. We employed the GCMC technique for this investigation. Different models and force fields to describe adsorbates and adsorbent were tested. The force fields performances were estimated through comparison with available adsorption experimental data. Transferability was evaluated on the prediction of pure and mixtures adsorption on CHA, LTA and FER. The results showed that a simple force field presented similar performance when compared to a more sophisticated one.

scholarly journals Methane Adsorption in Zr-Based MOFs: Comparison and Critical Evaluation of Force Fields

2017 ◽  
Vol 121 (45) ◽  
pp. 25309-25322 ◽  
Author(s):  
Steven Vandenbrande ◽  
Toon Verstraelen ◽  
Juan José Gutiérrez-Sevillano ◽  
Michel Waroquier ◽  
Veronique Van Speybroeck
Keyword(s):  
Force Fields ◽  
Critical Evaluation ◽  
Methane Adsorption

Electron Microscopy of Metal-Matrix Composites

1970 ◽  
Vol 28 ◽  
pp. 404-405
Author(s):  
A. Lawley ◽  
M. R. Pinnel ◽  
A. Pattnaik
Keyword(s):  
Electron Microscopy ◽  
Metal Matrix Composites ◽  
Metal Matrix ◽  
Critical Evaluation ◽  
Elastic Behavior ◽  
Matrix Composites ◽  
Directionally Solidified ◽  
Fracture Characteristics ◽  
Broad Program

As part of a broad program on composite materials, the role of the interface on the micromechanics of deformation of metal-matrix composites is being studied. The approach is to correlate elastic behavior, micro and macroyielding, flow, and fracture behavior with associated structural detail (dislocation substructure, fracture characteristics) and stress-state. This provides an understanding of the mode of deformation from an atomistic viewpoint; a critical evaluation can then be made of existing models of composite behavior based on continuum mechanics. This paper covers the electron microscopy (transmission, fractography, scanning microscopy) of two distinct forms of composite material: conventional fiber-reinforced (aluminum-stainless steel) and directionally solidified eutectic alloys (aluminum-copper). In the former, the interface is in the form of a compound and/or solid solution whereas in directionally solidified alloys, the interface consists of a precise crystallographic boundary between the two constituents of the eutectic.

Use of the Magnetostatic Analogue In Electromagnetic Lens Engineering

1970 ◽  
Vol 28 ◽  
pp. 360-361
Author(s):  
John W. Coleman
Keyword(s):  
Boundary Conditions ◽  
High Performance ◽  
Force Fields ◽  
Optical Design ◽  
Direct Conversion ◽  
Design Engineering ◽  
Design Data ◽  
Scalar Potentials ◽  
Geometric Elements ◽  
At Will

In the design engineering of high performance electromagnetic lenses, the direct conversion of electron optical design data into drawings for reliable hardware is oftentimes difficult, especially in terms of how to mount parts to each other, how to tolerance dimensions, and how to specify finishes. An answer to this is in the use of magnetostatic analytics, corresponding to boundary conditions for the optical design. With such models, the magnetostatic force on a test pole along the axis may be examined, and in this way one may obtain priority listings for holding dimensions, relieving stresses, etc..The development of magnetostatic models most easily proceeds from the derivation of scalar potentials of separate geometric elements. These potentials can then be conbined at will because of the superposition characteristic of conservative force fields.

Critical evaluation of permeation enhancers for oral mucosal drug delivery

2009 ◽  
Vol 00 (00) ◽  
pp. 090810030148087-29
Author(s):  
Harmik Sohi ◽  
Alka Ahuja ◽  
Farhan Jalees Ahmad ◽  
Roop Krishen Khar
Keyword(s):  
Drug Delivery ◽  
Critical Evaluation ◽  
Permeation Enhancers ◽  
Mucosal Drug Delivery
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