•  
  •  
 

Journal of Undergraduate Research

Keywords

isolated systems, hard spheres, chemical modeling, molecular motion

College

Physical and Mathematical Sciences

Department

Chemistry and Biochemistry

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 model systems that are much smaller and simpler than the system of interest. However, such simplified systems often contain constraints that do not apply to the larger system. This causes significant deviations 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. For example, 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.

Download

Included in

Chemistry Commons

Share

COinS