Acetonitrile molecular dynamics simulation

M. Odelius, M. Kadi, J. Davidsson, and A. N. Tarnovsky, Photodissociation of diiodomethane in acetonitrile solution and fragment recombination into iso-diiodomethane studied with ab initio molecular dynamics simulations. J. Chem. Phys. 121(5), 2208-2214 (2004). 

In this work we presented the results of Molecular Dynamics simulations performed to study the solvatochromism and the dynamic stokes-shift of coumarin 153 in mixtures of solvents. We showed the ability of MD to reproduce available data of the time-dependent Stokes-shifts. Moreover, MD allowed us to interpret these dynamics in benzene-acetonitrile mixtures in terms of motions of benzene around the coumarin or rotation of acetonitrile. The role of benzene in the solvation process of Cl53 seems to be more important than usually assumed. 

Troxler, L., Harrowfield, J. M., Wipff, G. (1998), Do Picrate Anions "Attract Each Other" in Solution Molecular Dynamics Simulations in Water and in Acetonitrile Solutions,/. Phys. Chem. A 102, 6821-6830. 

P. Suppan, Time-resolved luminescence spectra of dipolar excited molecules in liquid and solid mixtures - dynamics of dielectric enrichment and microscopic motions, Faraday Discuss., (1988) 173-84 L. R. Martins, A. Tamashiro, D. Laria and M. S. Skaf, Solvation dynamics of coumarin 153 in dimethylsulfoxide-water mixtures Molecular dynamics simulations, J. Chem. Phys., 118 (2003) 5955-63 B. M. Luther, J. R. Kimmel and N. E. Levinger, Dynamics of polar solvation in acetonitrile-benzene binary mixtures Role of dipolar and quadrupolar contributions to solvation, J. Chem. Phys., 116 (2002) 3370-77. 

H. Kovacs, A. Laaksonen, and J. Kowalewski, Molecular Dynamics Simulation of Liquid Mixtures of Acetonitrile and Chloroform, J. Phys. Chem., 94(1990), 7378. 

H. Kovacs and A. Laaksonen, Molecular Dynamics Simulation and NMR Study of Water-Acetonitrile Mixtures, J. Am. Chem. Soc., 113 (1990), 5596. 

M. Odelius and A. Laaksonen, Molecular Dynamics Simulations of Quadrupolar Relaxation of Xe in Carbon Tetrachloride, Acetonitrile and Methanol, Mol. Phys., 82 (1994), 487-501. 

Fig. 12 Molecular dynamics simulation snapshots of mixtures of acetonitrile with [C4mim][PF6] with different compositions...

Grabuleda, X. Jaime, C. Kollman, P. A., Molecular dynamics simulation studies of liquid acetonitrile new six-site model,./. Comput. Chem. 2000, 21, 901-908... 

L. Troxler and G. Wipff,/. Am. Chem. Soc., 116,1468 (1994). Conformation and Dynamics of 18-Crown-6, Cryptand 222 and Their Complexes in Acetonitrile Studied by Molecular Dynamics Simulations. 

The molecular dynamics simulation by Paul and Chandra (2005) of aqueous acetonitrile estimated the thickness of the interfacial layer tg/i (Sect. 4.1) that increases nearly linearly with xs from 0.34 nm in water to 0.45 in CH3CN. Contrary to the previous work, they found the orientation of the CH3CN molecules to be parallel to the surface rather than perpendicular, but the models used for the simulations yielded surface tension values to be nearly twice the experimental ones at xs > 0.25, so that some of the conclusions need revision. A subsequent molecular dynamics study by Partay et al. (2009) using the ITIM (Sect. 4.1) concept was applied at four concentrations up to xs = 0.15. The strong interfacial enrichment of CH3CN observed experimentally by VSFG was confirmed with compositions (total, surface) of (0.03, 0.23), (0.05, 0.42), (0.10, 0.70), and (0.15, 0.88). It was concluded that also... 

Saielli, G., Scorrano, G., Bagno, A. and Waldsaka, A., Solvation of tetraalkylammonium chlorides in acetonitrile-water mixtures mass spectrometry and molecular dynamics simulations, Chem. Phys. Chem. 2005,6, 1307-1315. 

In the field of log P calculations, the free energy methodology was applied to the water/chloroform system using Monte Carlo simulations - and to water/carbon tetrachloride using molecular dynamics simulations. Because the computer resources necessary for such calculations appear enormous, only a few log P values for small organic compounds (methylamine, dimethylamine, methanol, ethanol, propanol, dimethyl ether, acetonitrile, acetic acid, methyl acetate, acetone) were examined even in organic solvents relatively simple to model. A major source of variation between experimental and calculated log P values may lie in the assumption of the immiscibility of the two solvent systems, an assumption which is not supported experimentally. 

Such simple potential functions are widely used to study the properties of molecular clusters. For example, sulfur hexafluoride clusters [9], methane and ethane clusters [10], water droplets [11,12], methanol droplets [13], water/ethanol droplets [14], and acetonitrile clusters [15] have been investigated through molecular dynamics simulations using such potentials. Water clusters with ions have also been studied [16]. 

Despite a similar molecular structure, these three organic compounds present significant differences in terms of polarity and chemical reactivity and therefore the study of their interactions with the air—water interface, and the possible atmospheric implications, is interesting. Indeed, methyl chloride and methanol at the liquid water-vapor interface have heen the subject of previous theoretical and experimental investigations [57-60], which focused on the preferred orientations and the thermodynamics of the adsorption process. In the present work, we have carried out QM/MM MD simulations for methyl chloride, acetonitrile, and methanol trying to get further insights into the solvation effects of the interface on the electronic properties of the systems, as well as on the orientafional dynamics. 

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