Interatomic Potential

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Abstract

Interatomic Two-Body  Potential Function

The 2013 Nobel prize in chemistry was awarded to the development of multi-scale computer simulations for complex chemical systems. Such simulations and many other applications in science absolutely need analytic   two-body potential functions.  Since 1918, more than 110 two-body potential functions have been reported (see Appendix B in supporting material).   They are roughly summarized in five kinds of analytic forms: (1) Taylor expansions, (2) suitable mathematical expressions,  (3) polynomials, (4) hybrid, and (5) piece-wise. The forms (1-4) focus on describing either neutral  or charged,  strongly or weakly,  covalent or ionic bound  molecules, and often  lose their validity for  small or relatively large internuclear distances. The form (5) lacks a certain uniqueness and involves  many parameters, and thus is too cumbersome for applications.  Is it possible to construct a unique two-body potential function that is able to describe accurately the interatomic potentials of stable or meta-stable systems for an adequate  range of internuclear separations?  This interesting and controversial question has puzzled scientists  for over 40 years. Here we propose a two-body potential function. Our case studies  have shown  the possibility to achieve such a unique function.


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Jianing Colin Xie
  •  Junior student at A&M Consolidated High School, College Station, Texas 77845, USA. 
  • Programming leader of Tiger Robotics for 2014-2015 Term;
  • Elected President of Heros Club for 2014-2015 Term
  • Will graduate in 2015.
  • Other interest: Rubik's Cubes; Table Tennis; Violin;
Publication List: 
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CH-01.pdf
(84k)
Xie Colin,
Apr 4, 2014, 1:25 PM
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Xie Colin,
Feb 17, 2014, 6:39 AM
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Xie Colin,
Feb 17, 2014, 6:39 AM
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Code.rar
(81k)
Xie Colin,
Jan 22, 2014, 7:38 PM
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Xie Colin,
Apr 14, 2014, 9:19 AM
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Xie Colin,
May 3, 2014, 4:01 PM
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Xie Colin,
Jan 24, 2014, 10:48 PM