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Title: Grand Canonical Monte Carlo Codes and Data for Lattice Chain Phase and Aggregation Behavior
Contributors: Mahynski, Nathan A.
Panagiotopoulos, Athanassios Z.
Keywords: Monte Carlo
Grand Canonical Ensemble
Lattice Models
Fluid Phase Equilibria
Phase Transitions
Critical Point
Issue Date: Feb-2023
Publisher: Princeton University
Abstract: The materials include codes and example input / output files for Monte Carlo simulations of lattice chains in the grand canonical ensemble, for determining phase behavior, critical points, and formation of aggregates.
Referenced By:
Appears in Collections:Research Data Sets

Files in This Item:
File Description SizeFormat 
README.txtThis file provides information on the contents of this dataset and instructions on the workflow to be used to generate new data.4.83 kBTextView/Download
H2T8.xlsxRuns performed and data obtained for the H2T4 diblock chain system450.1 kBMicrosoft Excel XMLView/Download
H3T3_4.xlsxRuns performed and data obtained for the (H3T3)_4 multiblock chain system394.24 kBMicrosoft Excel XMLView/Download
T2H8T2.xlsxRuns performed and data obtained for the T2H8T2 triblock chain system1.51 MBMicrosoft Excel XMLView/Download
H3T3_3.xlsxRuns performed and data obtained for the (H3T3)_3 multiblock chain system1.7 MBMicrosoft Excel XMLView/Download
H2T4.xlsxRuns performed and data obtained for the H2T4 diblock chain system575.75 kBMicrosoft Excel XMLView/Download
T4H8T4.xlsxRuns performed and data obtained for the T4H8T4 triblock chain system402.06 kBMicrosoft Excel XMLView/Download
inp_main.txtSample input file for main code434 BTextView/Download
scr01.datSample screen output file from main code when run with inp_main.txt as input1.24 kBTextView/Download
input_hs.datSample input file to the entropy code7 BTextView/Download
ising.datThe 3D Ising order parameter distribution, input for entropy2 and entropy3.3.2 kBTextView/Download
entr2_par.datParameter file for entropy2187 BTextView/Download
entr3_par.datPameterer file for entropy3132 BTextView/Download
main.f90Main grand canonical Monte Carlo code57.12 kBFortran 90 source codeView/Download
entropy.f90Approximate histogram combination and reweighting code21.94 kBFortran 90 source codeView/Download
entropy2.f90Ferrenberg-Swedsen histogram combination and reweighing and critical parameter manual search code26.41 kBFortran 90 source codeView/Download
entropy3.f90Critical parameter optimization code22.96 kBFortran 90 source codeView/Download

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