scholarly journals Potential models for the simulation of methane adsorption on graphene: development and CCSD(T) benchmarks

2018 ◽  
Vol 20 (39) ◽  
pp. 25518-25530 ◽  
Author(s):  
J. Vekeman ◽  
I. G. Cuesta ◽  
N. Faginas-Lago ◽  
J. Wilson ◽  
J. Sánchez-Marín ◽  
...  
Keyword(s):  
Force Fields ◽  
Methane Adsorption ◽  
Potential Models ◽  
Atomistic Models ◽  
Pseudo Atom

Different force fields for the graphene–CH4 system are proposed including pseudo-atom and full atomistic models.

scholarly journals A unified picture of the covalent bond within quantum-accurate force fields: From organic molecules to metallic complexes’ reactivity

2019 ◽  
Vol 5 (5) ◽  
pp. eaaw2210 ◽  
Author(s):  
Alessandro Lunghi ◽  
Stefano Sanvito
Keyword(s):  
Organic Molecules ◽  
Energy Surface ◽  
Force Fields ◽  
Covalent Bond ◽  
Organometallic Compounds ◽  
Molecular Systems ◽  
Physical Chemical ◽  
Atomistic Models ◽  
General Potential ◽  
Unified Description

Computational studies of chemical processes taking place over extended size and time scales are inaccessible by electronic structure theories and can be tackled only by atomistic models such as force fields. These have evolved over the years to describe the most diverse systems. However, as we improve the performance of a force field for a particular physical/chemical situation, we are also moving away from a unified description. Here, we demonstrate that a unified picture of the covalent bond is achievable within the framework of machine learning–based force fields. Ridge regression, together with a representation of the atomic environment in terms of bispectrum components, can be used to map a general potential energy surface for molecular systems at chemical accuracy. This protocol sets the ground for the generation of an accurate and universal class of potentials for both organic and organometallic compounds with no specific assumptions on the chemistry involved.

Implementation Issues With Far Field Approximations With Multi-Resolution Biopolymer Simulations

2013 ◽  
Author(s):  
Jeremy Laflin ◽  
Mohammad Poursina ◽  
Kurt Anderson ◽  
Daniel Koerner
Keyword(s):  
Dynamic Behavior ◽  
Relative Motion ◽  
Far Field ◽  
Flexible Bodies ◽  
Molecular Systems ◽  
Atomistic Models ◽  
Computationally Expensive ◽  
Pseudo Atom

Current strategies to simulate the dynamic behavior of large molecular systems involve either computationally expensive fully atomistic models, or lower resolution models that have been coarsened in some manner. Coarsening is nominally accomplished by grouping tightly bonded atoms that have little relative motion. Traditionally this accomplished by treating a region as pseudo-atom and connecting it to other psuedo-atoms to reproduce the system. Alternatively this can be done with a multibody-based approach characterizing the regions as rigid or flexible bodies [1]–[6].

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

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.

Semi-relativistic quark-antiquark potential models

1985 ◽  
Vol 10 (5) ◽  
pp. 475-522 ◽  
Author(s):  
J.L. Basdevant ◽  
S. Boukraa
Keyword(s):  
Potential Models
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