Abstract
Monte Carlo (MC) represents a powerful simulation tool that can be usefully applied to calculating thermodynamic data. However, such codes are normally bespoke for a particular problem and not widely applicable. In this paper, we report a new flexible and versatile MC code called DL_MONTE, which builds on the highly successful DL_POLY molecular dynamics code to allow the treatment of polymers, minerals, semiconductors and metals in a range of applications on both workstations and highly parallel supercomputers. In addition, to describe its features, we used a recent work to model the phase diagrams of mixed metal oxide nanoparticles using MgO/MnO as an illustration, adsorption of water at the MgO surface and, finally, the adsorption isotherms of CO2 in different microporous zeolites. The results demonstrate the flexibility of the methodology and how semi-grand and grand canonical MC can be readily applied.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
