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Journal of Undergraduate Research

Keywords

finite size, isolated systems, hard spheres, chemical modeling

College

Marriott School of Management

Department

Management

Abstract

Chemical modeling is an increasingly important tool in modern research. Despite vast improvements in computational speed, most systems of interest are so complex that simulations must be carried out on very small model systems. However, such simplified systems often contain constraints that do not apply to the larger system. This causes the simulation results to deviate significantly from the true behavior of the corresponding macroscopic system. Such deviations are known as finite size effects. Understanding these effects are important for correctly extrapolating simulation results to the macroscopic system of interest. Chemical simulations are often performed under conditions of constant total energy (i.e. an isolated system), which makes understanding finite size effects in isolated systems important.

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