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Molecular Modeling of Phase Behavior and Microstructure of Acetone-Chloroform-Methanol Binary Mixtures

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Molecular Modeling of Phase Behavior and Microstructure of Acetone-Chloroform-Methanol Binary Mixtures J. Phys. Chem. B 2005, 109, 19463-19473 19463 Molecular Modeling of Phase Behavior and Microstructure of Acetone-Chloroform-Methanol Binary Mixtures Ganesh Kamath, Grigor Georgiev, and Jeffrey J. Potoff* Department of Chemical Engineering and Materials Science, Wayne State UniVersity, Detroit, Michigan 48202 ReceiVed: June 28, 2005; In Final Form: August 8, 2005 Force fields based on a Lennard-Jones (LJ) 12-6 plus point charge functional form are developed for acetone and chloroform specifically to reproduce the minimum pressure azeotropy found experimentally in this system. Point charges are determined from a CHELPG population analysis performed on an acetone-chloroform dimer. The required electrostatic surface for this dimer is determined from ab initio calculations performed with MP2 theory and the 6-31g++(3df,3pd) basis set. LJ parameters are then optimized such that the liquid- vapor coexistence curve, critical parameters, and vapor pressures are well reproduced by simulation. Histogram- reweighting Monte Carlo simulations in the grand canonical ensemble are used to determine the phase diagrams for the binary mixtures acetone-chloroform, acetone-methanol, and chloroform-methanol. The force fields developed in this work reproduce the minimum pressure azeotrope in the acetone-chloroform mixture found ) in experiment. The predicted azeotropic composition of xCHCl3 0.77 is in fair agreement with the experimental value of xexpt ) 0.64. The new force fields were also found to provide improved predictions of the CHCl3 pressure-composition behavior of acetone-methanol and chloroform-methanol when compared to other force fields commonly used for vapor-liquid equilibria calculations. NPT simulations were conducted at 300 K and 1 bar for equimolar mixtures of acetone-chloroform, acetone-methanol, and methanol-chloroform. Analysis of the microstructure reveals significant hydrogen bonding occurring between acetone and chloroform. Limited interspecies hydrogen bonding was found in the acetone-methanol or chloroform-methanol mixtures. 1. Introduction Of the systems listed above, only the dimethyl mercury/n- pentane exhibits minimum pressure (maximum temperature) In separation operations based on distillation, knowledge of azeotropy. Such systems make up only 1% of the thousands of the presence of an azeotrope is important since this phenomena binary mixtures known to form azeotropes. The binary mixture limits in the degree of separation that which may be obtained 1-3 acetone/chloroform is another system that displays minimum by exploiting vapor-liquid equilibrium (VLE). While the - pressure azeotropy.16 20 It is hypothesized that pure acetone and presence of an azeotrope presents complications in the purifica- chloroform, while unable to hydrogen bond as pure fluids, can tion of fluid mixtures, this same phenomena has been exploited form a hydrogen-bonded complex when mixed. The systems in a wide range of technological applications. For example, the acetone/methanol and chloroform/methanol are also expected binary system HFC-43-10-mee/methanol is part of a new class to form hydrogen-bonded complexes between unlike molecules, of cleaning solvents for electronics processing. The presence however, both of these systems have maximum pressure of an azeotrope in this system allows efficient recovery of the azeotropes.21,22 This suggests that limited hydrogen bonding is cosolvent mixture through boiling while maintaining the original occurring between unlike molecules in mixtures of acetone/ composition of the liquid phase.4 Azeotropic mixtures of methanol and chloroform/methanol. halothane and diethyl ether have been studied extensively as an anesthetic with lower cost and an increased margin of safety These complex intermolecular interactions provide a stringent over pure halothane.5 test for atomistic force fields. In this work, grand-canonical histogram-reweighting Monte Carlo simulations are used to The use of molecular simulation for the determination of - fluid-phase behavior has become routine and is limited only by calculate the pressure composition diagrams predicted by the optimized potentials for liquid simulations (OPLS)23 and the the accuracy of the intermolecular potentials used to describe 13 the interactions between molecules. The phase diagrams for transferable potentials for phase equilibria (TraPPE). Our azeotropic mixtures of real fluids have been determined by results show that neither of these intermolecular potentials are simulation of atomistic force fields for a large number of systems able to reproduce the minimum pressure azeotrope found in the 6-9 10 10 acetone/chloroform mixture. including: ethane/CO2, ethene/CO2, ethene/xenon, metha- nol/n-hexane,8,11 n-heptane/1-pentanol,12 acetone/n-hexane,13 To remedy this, new force fields are developed for acetone acetonitrile/methanol,14 and dimethyl mercury/n-pentane.15 In and chloroform that are parametrized specifically to provide many of these studies, excellent agreement with experimental accurate predictions of the vapor-liquid coexistence curve, data is achieved, while in some of the more difficult systems, vapor pressure, and critical properties as well as reproduce the the simulations are qualitatively correct but deviate from minimum pressure azeotrope found in the acetone-chloroform experiment by up to 10%. mixture. These force fields use the same Lennard-Jones plus fixed point charge functional form as OPLS and TraPPE force * To whom correspondence should be addressed. E-mail: jpotoff@ fields. Unlike the OPLS and TraPPE force fields, which use chem1.eng.wayne.edu. Fax: 313-577-3810. Tel: 313-577-9357. partial charges derived from a Mulliken analysis, point charges 10.1021/jp0535238 CCC: $30.25 © 2005 American Chemical Society Published on Web 09/21/2005 19464 J. Phys. Chem. B, Vol. 109, No. 41, 2005 Kamath et al. TABLE 1: Parameters for Nonbonded Interactions Used in TABLE 2: Geometrical Parameters for Acetone, This Work Chloroform, and Methanol force field /kb (K) σ (Å) q (e) µ (D) bond length bond angle kθ/kb vibration (Å) bending (deg) (K) acetone 2.91[31] OPLS-UA CH3 80.53 3.91 0.062 2.956 CdO 1.229 ∠CH3sCdO 121.4 62500 C 52.85 3.75 0.30 CH3-C 1.520 ∠CH3-C-CH3 117.2 62500 Od 105.7 2.96 -0.424 C-Cl 1.760 ∠Cl-C-Cl 111.2 62500 TraPPE-UA CH3 98.0 3.75 0.0 2.5024 C-H 1.070 ∠Cl-C-H 107.6 62500 C 40.0 3.82 0.424 CH3-O 1.43 ∠CH3-O-H 108.5 55400 Od 79.0 3.05 -0.424 O-H 0.945 new CH3 98.0 3.75 -0.049 2.9739 C 27.0 3.82 0.662 Lorentz-Berthelot combining rules are used to determine cross Od 79.0 3.05 -0.564 parameters for Lennard-Jones interactions between sites of chloroform 1.04[31] different types.25,26 OPLS-UA CH 40.26 3.8 0.42 1.292 Cl 150.98 3.47 -0.14 ) + CDP Cl 138.58 3.45 -0.1686 1.085 σij (σii σjj)/2 (2) C 68.94 3.41 0.5609 H 10.06 2.81 -0.0551 ) x (3) new Cl 138.58 3.45 -0.04 1.398 ij ii jj - C 68.94 3.41 0.235 Although alternate combining rules have been suggested,27-29 H 10.06 2.81 0.355 methanol 1.70[31] recent calculations have not shown one combining rule to be 8 TraPPE-UA CH3 98.0 3.75 0.265 2.257 consistently better than any of the others. For this reason, we O- 93.0 3.02 -0.7 retain the Lorentz-Berthelot combining rules. H 0.0 0.0 0.435 In each of the acetone, chloroform, and methanol models, interaction sites are separated by fixed bond lengths while bond for each pseudoatom in the new force field are determined angle bending is controlled by a harmonic potential through the application of a CHELPG (charges from electrostatic potentials using a grid based method) analysis to an acetone- k + ) θ - 2 chloroform dimer optimized at the MP2/6-31 g(d,p) level of Ubend (θ θ0) (4) theory. Grand-canonical histogram-reweighting simulations are 2 then used to determine the pressure-composition diagrams for where θ is the measured bond angle, θ0 is the equilibrium bond the binary mixtures acetone/chloroform, acetone/methanol, and angle, and kθ is the force constant. All bond lengths, bond angles, chloroform/methanol. The microstructure of each of these and bending constants are listed in Table 2. mixtures is determined from Monte Carlo simulations in the 2.1.1. Acetone. In each of the force fields, OPLS-UA, - isobaric isothermal ensemble at 300 K and 1 bar. TraPPE-UA, and new, a united-atom representation was used. This paper is organized as follows. The specific details for Hydrogens bonded to carbon atoms were grouped together in a each of the force fields used in this work are given in the next single interaction site known as a “pseudoatom”. This is a useful section. Following the description of the various force fields, approximation for acetone, since the hydrogens bonded to the we explain the strategy used in the development of new force methyl group do not participate in hydrogen bonding to any fields for acetone and chloroform. In section 3, the details of significant extent. The primary benefit of the united-atom the grand-canonical histogram-reweighting and NPT Monte scheme over an explicit hydrogen representation is a significant Carlo simulations used in this work are provided. In section 4, reduction in computational expense with only a minor (potential) - the pure component vapor liquid coexistence curves and vapor loss in accuracy. pressures are presented for the new force field as well as the The selection of appropriate Lennard-Jones and charge OPLS-UA, Chang, Dang, and Peterson (CDP), and TraPPE parameters is key to the accuracy of a given force field.
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