This README.txt file was generated on 20231005 by Chun-Kai Chang.
Recommended citation for the data: Chang, Chun-Kai; Siepmann, J. Ilja. (2023). Simulation setup for Enthalpy of Mixing and Liquid Structure for Mixtures of Primary and Secondary Alcohols: Molecular Simulations and COSMO-SAC Calculations. Retrieved from the Data Repository for the University of Minnesota, https://doi.org/10.13020/f13h-ax23


-------------------
GENERAL INFORMATION
-------------------


1. Title of Dataset 
Simulation setup for Enthalpy of Mixing and Liquid Structure for Mixtures of Primary and Secondary Alcohols: Molecular Simulations and COSMO-SAC Calculations

2. Author Information


  Principal Investigator Contact Information
        Name: J. Ilja Siepmann
           Institution: Department of Chemistry and Chemical Theory Center, University of Minnesota; Department of Chemical Engineering and Materials Science, University of Minnesota
           Address: 207 Pleasant St. SE, Minneapolis, MN 55455-0431, United States; 421 Washington Ave. SE, Minneapolis, MN 55455-0132, United States
           Email: siepmann@umn.edu
	   ORCID: 0000-0003-2534-4507

  Associate or Co-investigator Contact Information
        Name: Chun-Kai Chang
           Institution: Department of Chemical Engineering and Materials Science, University of Minnesota; Department of Chemistry and Chemical Theory Center, University of Minnesota
           Address: 421 Washington Ave. SE, Minneapolis, MN 55455-0132, United States; 207 Pleasant St. SE, Minneapolis, MN 55455-0431, United States
           Email: chan1843@umn.edu
	   ORCID: 0000-0002-6232-6044

3. Date published or finalized for release: 2023-10-05

4. Date of data collection: 2023-10-05

5. Geographic location of data collection: Minneapolis, MN, United States  

6. Information about funding sources that supported the collection of the data: National Science Foundation through the Chemical Measurement & Imaging program and the Interfacial Engineering program (Award CHE–2003246)

7. Overview of the data (abstract): 
The enthalpy of mixing provides information on the favorability of cross-interactions between two different chemical compounds, and it can be included in the training of activity coefficient models to capture the temperature dependence. Recently, Mathias highlighted that certain mixtures of primary and secondary alcohols exhibit exothermic mixing behavior, whereas mixtures of primary alcohols show the more common endothermic mixing behavior [Ind. Eng. Chem. Res. 2019, 58, 12465]. Here, we probe the mixing behavior of short-chain alcohols at T = 298 K and p = 1 atm through molecular simulations with the TraPPE–UA force field and molecular modeling with the COSMO-SAC activity coefficient model. Using their predictive modes (i.e., without tuning of the models), neither of these two computational approaches yields the exothermic mixing behavior for primary and secondary alcohols. To capture the exothermic mixing, we explore modifications of the TraPPE–UA force-field parameters to make the secondary CHOH group a better hydrogen-bond acceptor(through an increase of the partial charge on the oxygen atom), but also adding steric hindrance for hydrogen-bond formation between two secondary alcohols (through an increase of the Lennard-Jones diameter on the α-CH pseudoatom). Detailed analysis of the liquid structures for the neat phases and mixtures indicates that the tuned model yields slightly enhanced cross-association which results in a more significant shift from tetrameric to larger hydrogen-bonded aggregates than for the TraPPE–UA model, whereas neither model exhibits a significant change in the number of hydrogen bonds upon mixing. Thus, the simulations point to a shift from cyclic tetramers and pentamers with strained hydrogen bonds to larger, less strained aggregates as the underlying structural change for the exothermic mixing behavior of primary and secondary alcohols.

--------------------------
SHARING/ACCESS INFORMATION
-------------------------- 


1. Licenses/restrictions placed on the data: CC0 1.0 Universal

2. Links to publications that cite or use the data: Chang, C.-K. and Siepmann, J. I. Enthalpy of Mixing and Liquid Structure for Mixtures of Primary and Secondary Alcohols: Molecular Simulations and COSMO-SAC Calculations. J. Chem. Eng. Data (2023) https://doi.org/10.1021/acs.jced.3c00415

3. Was data derived from another source?
           If yes, list source(s): No

4. Terms of Use: Data Repository for the U of Minnesota (DRUM) By using these files, users agree to the Terms of Use. https://conservancy.umn.edu/pages/drum/policies/#terms-of-use




---------------------
DATA & FILE OVERVIEW
---------------------


1. File List
   A. Filename: Hmix_simulation.zip        
      Short description: Molecular simulation setup for the enthalpy of mixing, vapor-liquid equilibria, and dielectric constant calculations of primary and secondary alcohols.
   B. Filename: README      
      Short description: Description of the zip file.       
        

2. Relationship between files: README describes Hmix_simulation.zip file briefly.         

General notes for Hmix_simulation.zip:
   a. Directory: MCCCS-MN        
      Short description: The molecular simulation source code for "Enthalpy of Mixing and Liquid Structure for Mixtures of Primary and Secondary Alcohols:
        Molecular Simulations and COSMO-SAC Calculations." C.-K. Chang and J. I. Siepmann, J. Chem. Eng. Data (2023)       
	- See ./MCCCS-MN/COMPILE for compiling and executing the program.
        - See ./MCCCS-MN/VERSION for citation.
   b. Directory: Hmix        
      Short description: Input files and generic output files of NpT-ensemble simulations for neat and equimolar systems to get enthalpy for pure alcohols and equimolar mixtures.     
        
   c. Directory: VLE     
      Short description: Input files and generic output files of Gibbs-ensemble simulations for neat and binary systems to get vapor-liquid coexistence for neat alcohols and mixtures.

   d. Directory: dielc
      Short description: Input files and generic output files of NVT-ensemble simulations for neat systems to get the system dipole moment and the dielectric constant of pure alcohols.

--------------------------
METHODOLOGICAL INFORMATION
--------------------------

1. Description of methods used for collection/generation of data: All molecular simulation data were generated by Monte Carlo simulations with MCCCS-MN.

2. Methods for processing the data: See https://doi.org/10.1021/acs.jced.3c00415 for more details. 


3. Instrument- or software-specific information needed to interpret the data: MCCCS-MN


4. Standards and calibration information, if appropriate: N/A


5. Environmental/experimental conditions: N/A


6. Describe any quality-assurance procedures performed on the data:
The ensemble averages should be calculated from 16 replicas/independent simulations for the NpT ensemble simulations to get the molar enthalpy of mixing;
8 replicas/independent simulations for the other types of simulations. Each simulation should undergo at least 100,000 Monte Carlo cycles.
See https://doi.org/10.1021/acs.jced.3c00415 for more details. 

7. People involved with sample collection, processing, analysis and/or submission:

Chun-Kai Chang: Carried out all molecular simulations enclosed.




-----------------------------------------
Directory Tree
-----------------------------------------
 
\---Hmix_jced
    |   README
    |   
    +---dielc
    |   +---Bu1OH
    |   |       dp_moment.out
    |   |       fort.4
    |   |       fort.77
    |   |       generic.out
    |   |       movie.out
    |   |       topmon.inp
    |   |       traj.out
    |   |       
    |   +---Bu2OH
    |   |   +---M4
    |   |   |       dp_moment.out
    |   |   |       fort.4
    |   |   |       fort.77
    |   |   |       generic.out
    |   |   |       movie.out
    |   |   |       topmon.inp
    |   |   |       traj.out
    |   |   |       
    |   |   \---T
    |   |           count.txt
    |   |           dp_moment.out
    |   |           fort.4
    |   |           generic.out
    |   |           movie.out
    |   |           topmon.inp
    |   |           traj.out
    |   |           
    |   +---MeOH
    |   |       dp_moment.out
    |   |       fort.4
    |   |       fort.77
    |   |       generic.out
    |   |       movie.out
    |   |       topmon.inp
    |   |       traj.out
    |   |       
    |   +---Pr1OH
    |   |       dp_moment.out
    |   |       fort.4
    |   |       fort.77
    |   |       generic.out
    |   |       movie.out
    |   |       topmon.inp
    |   |       traj.out
    |   |       
    |   \---Pr2OH
    |       +---M4
    |       |       dp_moment.out
    |       |       fort.4
    |       |       fort.77
    |       |       generic.out
    |       |       movie.out
    |       |       topmon.inp
    |       |       traj.out
    |       |       
    |       \---T
    |               dp_moment.out
    |               fort.4
    |               fort.77
    |               generic.out
    |               movie.out
    |               topmon.inp
    |               traj.out
    |               
    +---Hmix
    |   +---equimolar_mix
    |   |   +---MeOH_Bu1OH
    |   |   |       fort.4
    |   |   |       fort.77
    |   |   |       generic.out
    |   |   |       movie.out
    |   |   |       topmon.inp
    |   |   |       traj.out
    |   |   |       
    |   |   +---MeOH_Bu2OH
    |   |   |   +---M4
    |   |   |   |       fort.4
    |   |   |   |       fort.77
    |   |   |   |       generic.out
    |   |   |   |       movie.out
    |   |   |   |       topmon.inp
    |   |   |   |       traj.out
    |   |   |   |       
    |   |   |   \---T
    |   |   |           fort.4
    |   |   |           fort.77
    |   |   |           generic.out
    |   |   |           movie.out
    |   |   |           topmon.inp
    |   |   |           traj.out
    |   |   |           
    |   |   +---MeOH_Pr1OH
    |   |   |       fort.4
    |   |   |       fort.77
    |   |   |       generic.out
    |   |   |       movie.out
    |   |   |       topmon.inp
    |   |   |       traj.out
    |   |   |       
    |   |   \---MeOH_Pr2OH
    |   |       +---M4
    |   |       |       fort.4
    |   |       |       fort.77
    |   |       |       generic.out
    |   |       |       movie.out
    |   |       |       topmon.inp
    |   |       |       traj.out
    |   |       |       
    |   |       \---T
    |   |               fort.4
    |   |               fort.77
    |   |               generic.out
    |   |               movie.out
    |   |               topmon.inp
    |   |               traj.out
    |   |               
    |   \---neat
    |       +---Bu1OH
    |       |       fort.4
    |       |       fort.77
    |       |       generic.out
    |       |       movie.out
    |       |       topmon.inp
    |       |       traj.out
    |       |       
    |       +---Bu2OH
    |       |   +---M4
    |       |   |       fort.4
    |       |   |       fort.77
    |       |   |       generic.out
    |       |   |       movie.out
    |       |   |       topmon.inp
    |       |   |       traj.out
    |       |   |       
    |       |   \---T
    |       |           fort.4
    |       |           fort.77
    |       |           generic.out
    |       |           movie.out
    |       |           topmon.inp
    |       |           traj.out
    |       |           
    |       +---MeOH
    |       |       fort.4
    |       |       fort.77
    |       |       generic.out
    |       |       movie.out
    |       |       topmon.inp
    |       |       traj.out
    |       |       
    |       +---Pr1OH
    |       |       fort.12
    |       |       fort.4
    |       |       fort.77
    |       |       generic.out
    |       |       movie.out
    |       |       topmon.inp
    |       |       traj.out
    |       |       
    |       \---Pr2OH
    |           +---M4
    |           |       fort.4
    |           |       fort.77
    |           |       generic.out
    |           |       movie.out
    |           |       topmon.inp
    |           |       traj.out
    |           |       
    |           \---T
    |                   fort.4
    |                   fort.77
    |                   generic.out
    |                   movie.out
    |                   topmon.inp
    |                   traj.out
    |                   
    +---MCCCS-MN
    |   |   CMakeLists.txt
    |   |   COMPILE
    |   |   Doxyfile
    |   |   Makefile.am
    |   |   VERSION
    |   |   
    |   +---cmake
    |   |   |   Toolchain-BlueGeneQ-XL.cmake
    |   |   |   
    |   |   \---Platform
    |   |           BlueGeneQ-base.cmake
    |   |           BlueGeneQ-static.cmake
    |   |           
    |   \---src
    |       |   anes.F90
    |       |   calcsolpar.F90
    |       |   charge.F90
    |       |   CMakeLists.txt
    |       |   const_math.F90
    |       |   const_phys.F90
    |       |   defines.h.in
    |       |   deriv.F90
    |       |   dipole.F90
    |       |   dump.F90
    |       |   energy_3body.F90
    |       |   energy_4body.F90
    |       |   energy_external.F90
    |       |   energy_garofalini.F90
    |       |   energy_intramolecular.F90
    |       |   energy_kspace.F90
    |       |   energy_pairwise.F90
    |       |   energy_sami.F90
    |       |   flucq.F90
    |       |   fparser.F90
    |       |   includedep.sh
    |       |   inclus.F90
    |       |   insert_1.F90
    |       |   ipswsetup.F90
    |       |   jfmpi.cpp
    |       |   makedeps.sh
    |       |   Makefile.am
    |       |   moduledep.sh
    |       |   molsetup.F90
    |       |   moves_cbmc.F90
    |       |   moves_ee.F90
    |       |   moves_simple.F90
    |       |   moves_volume.F90
    |       |   mp_bcast.F90
    |       |   mp_bcast_aux.F90
    |       |   mp_gatherv_1.F90
    |       |   mp_gatherv_2.F90
    |       |   mp_gatherv_3.F90
    |       |   mp_gather_0.F90
    |       |   mp_gather_1.F90
    |       |   mp_reduce.F90
    |       |   mp_reduce_aux.F90
    |       |   mp_sendrecv.F90
    |       |   parser_cif.F90
    |       |   parser_cssr.F90
    |       |   parser_pdb.F90
    |       |   prop_pressure.F90
    |       |   prop_widom.F90
    |       |   reallocate_1.F90
    |       |   reallocate_2.F90
    |       |   reallocate_3.F90
    |       |   reallocate_4.F90
    |       |   reallocate_5.F90
    |       |   reconf
    |       |   sim_cell.F90
    |       |   sim_initia.F90
    |       |   sim_particle.F90
    |       |   sim_system.F90
    |       |   sim_zeolite.F90
    |       |   store_block_average.F90
    |       |   topmon.F90
    |       |   topmon_main.F90
    |       |   transfer_shared.F90
    |       |   transfer_swap.F90
    |       |   transfer_swatch.F90
    |       |   util_files.F90
    |       |   util_kdtree.F90
    |       |   util_math.F90
    |       |   util_memory.F90
    |       |   util_mp.F90
    |       |   util_mp_aux.F90
    |       |   util_prng.F90
    |       |   util_random.F90
    |       |   util_runtime.F90
    |       |   util_search.F90
    |       |   util_string.F90
    |       |   util_timings.F90
    |       |   var_type.F90
    |       |   virial.F90
    |       |   zeolite.F90
    |       |   
    |       \---obsolete
    |               analysis.f
    |               chempt.f
    |               coruz.f
    |               forcefield.f
    |               mbessel.f
    |               nrtab.f
    |               pgrid.f
    |               qqcheck.f
    |               readRES.f
    |               test1.f
    |               testupdate.f
    |               thermopress.f
    |               trim_swap.f
    |               
    \---VLE
        +---mix
        |   +---MeOH-Bu1OH
        |   |       fort.4
        |   |       fort.77
        |   |       generic.out
        |   |       movie.out
        |   |       topmon.inp
        |   |       traj.out
        |   |       
        |   +---MeOH-Bu2OH
        |   |   +---M4
        |   |   |       fort.4
        |   |   |       fort.77
        |   |   |       generic.out
        |   |   |       movie.out
        |   |   |       topmon.inp
        |   |   |       traj.out
        |   |   |       
        |   |   \---T
        |   |           fort.4
        |   |           fort.77
        |   |           generic.out
        |   |           movie.out
        |   |           topmon.inp
        |   |           traj.out
        |   |           
        |   +---MeOH-Pr1OH
        |   |       fort.4
        |   |       fort.77
        |   |       generic.out
        |   |       movie.out
        |   |       topmon.inp
        |   |       traj.out
        |   |       
        |   \---MeOH-Pr2OH
        |       +---M4
        |       |       fort.4
        |       |       fort.77
        |       |       generic.out
        |       |       movie.out
        |       |       topmon.inp
        |       |       traj.out
        |       |       
        |       \---T
        |               fort.4
        |               fort.77
        |               generic.out
        |               movie.out
        |               topmon.inp
        |               traj.out
        |               
        \---neat
            +---Bu1OH
            |       fort.4
            |       fort.77
            |       generic.out
            |       movie.out
            |       topmon.inp
            |       traj.out
            |       
            +---Bu2OH
            |   +---M4
            |   |       fort.4
            |   |       fort.77
            |   |       generic.out
            |   |       movie.out
            |   |       topmon.inp
            |   |       traj.out
            |   |       
            |   \---T
            |           fort.4
            |           fort.77
            |           generic.out
            |           movie.out
            |           topmon.inp
            |           traj.out
            |           
            +---MeOH
            |       fort.4
            |       fort.77
            |       generic.out
            |       movie.out
            |       topmon.inp
            |       
            +---Pr1OH
            |       fort.4
            |       fort.77
            |       generic.out
            |       movie.out
            |       topmon.inp
            |       traj.out
            |       
            \---Pr2OH
                +---M4
                |       fort.4
                |       fort.77
                |       generic.out
                |       movie.out
                |       topmon.inp
                |       traj.out
                |       
                \---T
                        fort.4
                        fort.77
                        generic.out
                        movie.out
                        topmon.inp
                        traj.out