A Monte Carlo algorithm for computing SESANS correlation functions in real space: Hard sphere liquids
A Monte Carlo algorithm is developed to compute the autocorrelation function of liquids, andthe corresponding spatial correlation function from Spin Echo Small Angle Neutron Scattering(SESANS) spectra. The accuracy of the simulation algorithm is tested with isolated hard spheresand single dumbbells consisting of two hard spheres separated by a given distance. The simulationresults accurately reproduce the exact expressions of these two models. To further test the algo-rithm for many-body systems, two liquid models are considered, including hard sphere °uids andhard spheres with an attractive tail. The many-particle Monte Carlo simulation is carried out toobtain the ensemble average of these correlation functions. Meanwhile, the PY integral equationtheory is resorted to compute autocorrelation function and SESANS spatial correlation functionfor a density that the PY theory is reasonably applicable. The agreement between simulation andtheory indicates that the algorithm is quite robust and can be extended to more complex °uids inthe future. Furthermore, we ¯nd that the SESANS spatial correlation function is highly sensitiveto the interaction potential between particles, which may serve as a useful tool to explore particleinteractions in a liquid.
- Research Organization:
- Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-00OR22725
- OSTI ID:
- 984763
- Journal Information:
- The Journal of Chemical Physics, Vol. 132, Issue 4; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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