Temperature and Pressure Effects on Terahertz Time-Domain Spectroscopy of Crystalline Methedrine by Molecular Dynamics Simulation
ABSTRACT
In this study, the terahertz time-domain spectroscopy (THz-TDS) of crystalline methedrine, which is one of the illegal drugs, is performed using molecular dynamics simulation by the Fourier transform of time derivative auto-correlation functions of the dipole moment. In order to accurately detect the drugs from samples, it is necessary to build a complete database for terahertz spectra under different external conditions from theoretical calculation, which are hardly obtained from the experiments directly. Our results show remarkable consistency with the available experimental data in the frequency range of 10 - 100 cm-1 indicating that the presented method has significant capability to simulate terahertz spectra at various conditions. We investigated the effects of temperature and pressure on THz-TDS by simulating the system at temperature range between 78.4 K and 400 K at pressures up to 100 atm. Results show the spectral features of THz-TDS both in intensity and profile are highly sensitive to the variation of temperature and with a lower magnitude to the variation of pressure. The vanishing, rebuilding and shifting of spectral peaks are due to the complex mechanisms such as the anharmonicity, shifting in the vibration energy levels, formation and destruction of hydrogen-binding and the deformation of the potential energy surface during the environment changing. This improved our understanding for complicated THz-TDS of crystalline methedrine and would be useful for assignment of the practical measurements.
In this study, the terahertz time-domain spectroscopy (THz-TDS) of crystalline methedrine, which is one of the illegal drugs, is performed using molecular dynamics simulation by the Fourier transform of time derivative auto-correlation functions of the dipole moment. In order to accurately detect the drugs from samples, it is necessary to build a complete database for terahertz spectra under different external conditions from theoretical calculation, which are hardly obtained from the experiments directly. Our results show remarkable consistency with the available experimental data in the frequency range of 10 - 100 cm-1 indicating that the presented method has significant capability to simulate terahertz spectra at various conditions. We investigated the effects of temperature and pressure on THz-TDS by simulating the system at temperature range between 78.4 K and 400 K at pressures up to 100 atm. Results show the spectral features of THz-TDS both in intensity and profile are highly sensitive to the variation of temperature and with a lower magnitude to the variation of pressure. The vanishing, rebuilding and shifting of spectral peaks are due to the complex mechanisms such as the anharmonicity, shifting in the vibration energy levels, formation and destruction of hydrogen-binding and the deformation of the potential energy surface during the environment changing. This improved our understanding for complicated THz-TDS of crystalline methedrine and would be useful for assignment of the practical measurements.
Cite this paper
Xin, Y. , Oderji, H. , Hai, R. , Fu, C. , Aljarmouzi, R. and Ding, H. (2014) Temperature and Pressure Effects on Terahertz Time-Domain Spectroscopy of Crystalline Methedrine by Molecular Dynamics Simulation. Advances in Molecular Imaging, 4, 58-69. doi: 10.4236/ami.2014.44007.
Xin, Y. , Oderji, H. , Hai, R. , Fu, C. , Aljarmouzi, R. and Ding, H. (2014) Temperature and Pressure Effects on Terahertz Time-Domain Spectroscopy of Crystalline Methedrine by Molecular Dynamics Simulation. Advances in Molecular Imaging, 4, 58-69. doi: 10.4236/ami.2014.44007.
References
[1] Cho, A.K. (1990) Ice: A New Dosage form of an Old Drug. Science, 249, 631-634.
http://dx.doi.org/10.1126/science.249.4969.631 [2] Hakey, P.M., Allis, D.G., Ouellette, W. and Korter, T.M. (2009) Cryogenic Terahertz Spectrum of (+)-Methamphetamine Hydrochloride and Assignment. Journal of Physical Chemistry A, 113, 5119-5127.
http://dx.doi.org/10.1021/jp810255e [3] Tubergen, M.J., Lavrich, R.J., Plusquellic, D.F. and Suenram, R.D. (2006) Rotational Spectra and Conformational Structures of 1-Phenyl-2-propanol, Methamphetamine, and 1-Phenyl-2-propanone. Journal of Physical Chemistry A, 110, 13188-13194.
http://dx.doi.org/10.1021/jp064810u [4] Neutze, R., Wouts, R., van der Spoel, D., Weckert, E. and Hajdu, J. (2000) Potential for Biomolecular Imaging with Femtosecond X-Ray Pulses. Nature, 406, 752-757.
http://dx.doi.org/10.1038/35021099 [5] Davies, A.G., Burnett, A.D., Fan, W., Linfield, E.H. and Cunningham, J.E. (2008) Terahertz Spectroscopy of Explosives and Drugs. Materials Today, 11, 18-26.
http://dx.doi.org/10.1016/S1369-7021(08)70016-6 [6] Walther, M., Fischer, B.M. and Uhd Jepsen, P. (2003) Noncovalent Intermolecular Forces in Polycrystalline and Amorphous Saccharides in the Far Infrared. Chemical Physics, 288, 261-268.
http://dx.doi.org/10.1016/S0301-0104(03)00031-4 [7] Allis, D.G., Fedor, A.M., Korter, T.M., Bjarnason, J.E. and Brown, E.R. (2007) Assignment of the Lowest-Lying THz Absorption Signatures in Biotin and Lactose Monohydrate by Solid-State Density Functional Theory. Chemical Physics Letters, 440, 203-209.
http://dx.doi.org/10.1016/j.cplett.2007.04.032 [8] Ge, M., Wang, W., Zhao, H., Zhang, Z., Yu, X. and Li, W. (2007) Characterization of Crystal Transformation in the Solid-State by Terahertz Time-Domain Spectroscopy. Chemical Physics Letters, 444, 355-358.
http://dx.doi.org/10.1016/j.cplett.2007.07.028 [9] Sun, J., Shen, J., Liang, L., Xu, X., Liu, H. and Zhang, C. (2005) Experimental Investigation on Terahertz Spectra of Amphetamine Type Stimulants. Chinese Physics Letters, 22, 3176-3178.
http://dx.doi.org/10.1088/0256-307X/22/12/054 [10] Wang, G., Shen, J. and Jia, Y. (2007) Vibrational Spectra of Ketamine Hydrochloride and 3, 4-Methylenedioxyme- thamphetamine in Terahertz range. Journal of Applied Physics, 102, Article ID: 013106.
http://dx.doi.org/10.1063/1.2752139 [11] Deng, F., Shen, J., Wang, G. and Liang, M. (2008) Spectroscopy Study of Ephedrine Hydrochloride and Papaverine Hydrochloride in Terahertz Range. 2008 International Conference on Optical Instruments and Technology: Microelectronic and Optoelectronic Devices and Integration, 2008, 71580S. [12] Li, N., Shen, J., Sun, J., Liang, L., Xu, X., Lu, M. and Yan, J. (2005) Study on the THz Spectrum of Methamphetamine. Optics Express, 13, 6750-6755.
http://dx.doi.org/10.1364/OPEX.13.006750 [13] Agarwal, V., Huber, G.W., Conner, W.C. and Auerbach, S.M. (2011) Simulating Infrared Spectra and Hydrogen Bonding in Cellulose Iβ at Elevated Temperatures. Journal of Chemical Physics, 135, Article ID: 134506.
http://dx.doi.org/10.1063/1.3646306 [14] Olejniczak, I. and Pogorzelec-Glaser, K. (2012) Lattice Dynamics through the Structural Phase Transition in D-Amphetamine Sulfate. Journal of Physical Chemistry A, 116, 9854-9862.
http://dx.doi.org/10.1021/jp304843g [15] Walther, M., Plochocka, P., Fischer, B., Helm, H. and Jepsen, P.U. (2002) Collective Vibrational Modes in Biological Molecules Investigated by Terahertz Time-Domain Spectroscopy. Biopolymers, 67, 310-313.
http://dx.doi.org/10.1002/bip.10106 [16] Hakey, P., Ouellette, W., Zubieta, J. and Korter, T. (2008) Redetermination of (+)-Methamphetamine Hydrochloride at 90 K. Acta Crystallographica Section E: Structure Reports Online, 64, o940.
http://dx.doi.org/10.1107/S1600536808011550 [17] Frisch, M., Trucks, G., Schlegel, H., Scuseria, G., Robb, M., Cheeseman, J., Montgomery, J., Vreven, T., Kudin, K. and Burant, J. (2008) Gaussian 03, Revision C. 02. [18] Lee, C., Yang, W. and Parr, R.G. (1988) Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density. Physical Review B, 37, 785.
http://dx.doi.org/10.1103/PhysRevB.37.785 [19] Smith, W. and Forester, T.R. (1996) DL_POLY_2.0: A General-Purpose Parallel Molecular Dynamics Simulation Package. Journal of Molecular Graphics, 14, 136-141.
http://dx.doi.org/10.1016/S0263-7855(96)00043-4 [20] Mayo, S.L., Olafson, B.D. and Goddard, W.A. (1990) DREIDING: A Generic Force Field for Molecular Simulations. Journal of Physical Chemistry, 94, 8897-8909.
http://dx.doi.org/10.1021/j100389a010 [21] Pereverzev, A. and Sewell, T.D. (2011) Terahertz Spectrum and Normal-Mode Relaxation in Pentaerythritol Tetranitrate: Effect of Changes in Bond-Stretching Force-Field Terms. Journal of Chemical Physics, 134, Article ID: 244502.
http://dx.doi.org/10.1021/j100234a011 [22] Nemethy, G., Pottle, M.S. and Scheraga, H.A. (1983) Energy Parameters in Polypeptides. 9. Updating of Geometrical Parameters, Nonbonded Interactions, and Hydrogen Bond Interactions for the Naturally Occurring Amino Acids. Journal of Physical Chemistry, 87, 1883-1887.
http://dx.doi.org/10.1021/j100234a011 [23] Schroeder, R. and Lippincott, E.R. (1957) Potential Function Model of Hydrogen Bonds. II. Journal of Physical Chemistry, 61, 921-928. http://dx.doi.org/10.1016/0021-9991(77)90098-5 [24] Ryckaert, J.P., Ciccotti, G. and Berendsen, H.J. (1977) Numerical Integration of the Cartesian Equations of Motion of a System with Constraints: Molecular Dynamics of n-Alkanes. Journal of Computational Physics, 23, 327-341.
http://dx.doi.org/10.1016/0021-9991(77)90098-5 [25] McQuarrie, D.A. (2000) Statistical Mechanics. Sausalito. [26] Praprotnik, M., Janezic, D. and Mavri, J. (2004) Temperature Dependence of Water Vibrational Spectrum: A Molecular Dynamics Simulation Study. Journal of Physical Chemistry A, 108, 11056-11062.
http://dx.doi.org/10.1021/jp046158d [27] Bornhauser, P. and Bougeard, D. (2001) Intensities of the Vibrational Spectra of Siliceous Zeolites by Molecular Dynamics Calculations. I. Infrared Spectra. Journal of Physical Chemistry B, 105, 36-41.
http://dx.doi.org/10.1021/jp0014925 [28] Bren, U. and Janezic, D.A. (2012) Individual Degrees of Freedom and the Solvation Properties of Water. Journal of Chemical Physics, 137, Article ID: 024108.
http://dx.doi.org/10.1063/1.4732514 [29] Berendsen, H.J., Postma, J.P.M., van Gunsteren, W.F., DiNola, A. and Haak, J. (1984) Molecular Dynamics with Coupling to an External Bath. Journal of Chemical Physics, 81, 3684.
http://dx.doi.org/10.1063/1.448118 [30] Kanamori, T., Tsujikawa, K., Iwata, Y.T., Inoue, H., Ohtsuru, O., Kishi, T., Hoshina, H., Otani, C. and Kawase, K. (2005) Application of Terahertz Spectroscopy to Abused Drug Analysis. The Joint 30th International Conference on Infrared and Millimeter Waves and 13th International Conference on Terahertz Electronics, 1, 180-181.
[1] Cho, A.K. (1990) Ice: A New Dosage form of an Old Drug. Science, 249, 631-634.
http://dx.doi.org/10.1126/science.249.4969.631 [2] Hakey, P.M., Allis, D.G., Ouellette, W. and Korter, T.M. (2009) Cryogenic Terahertz Spectrum of (+)-Methamphetamine Hydrochloride and Assignment. Journal of Physical Chemistry A, 113, 5119-5127.
http://dx.doi.org/10.1021/jp810255e [3] Tubergen, M.J., Lavrich, R.J., Plusquellic, D.F. and Suenram, R.D. (2006) Rotational Spectra and Conformational Structures of 1-Phenyl-2-propanol, Methamphetamine, and 1-Phenyl-2-propanone. Journal of Physical Chemistry A, 110, 13188-13194.
http://dx.doi.org/10.1021/jp064810u [4] Neutze, R., Wouts, R., van der Spoel, D., Weckert, E. and Hajdu, J. (2000) Potential for Biomolecular Imaging with Femtosecond X-Ray Pulses. Nature, 406, 752-757.
http://dx.doi.org/10.1038/35021099 [5] Davies, A.G., Burnett, A.D., Fan, W., Linfield, E.H. and Cunningham, J.E. (2008) Terahertz Spectroscopy of Explosives and Drugs. Materials Today, 11, 18-26.
http://dx.doi.org/10.1016/S1369-7021(08)70016-6 [6] Walther, M., Fischer, B.M. and Uhd Jepsen, P. (2003) Noncovalent Intermolecular Forces in Polycrystalline and Amorphous Saccharides in the Far Infrared. Chemical Physics, 288, 261-268.
http://dx.doi.org/10.1016/S0301-0104(03)00031-4 [7] Allis, D.G., Fedor, A.M., Korter, T.M., Bjarnason, J.E. and Brown, E.R. (2007) Assignment of the Lowest-Lying THz Absorption Signatures in Biotin and Lactose Monohydrate by Solid-State Density Functional Theory. Chemical Physics Letters, 440, 203-209.
http://dx.doi.org/10.1016/j.cplett.2007.04.032 [8] Ge, M., Wang, W., Zhao, H., Zhang, Z., Yu, X. and Li, W. (2007) Characterization of Crystal Transformation in the Solid-State by Terahertz Time-Domain Spectroscopy. Chemical Physics Letters, 444, 355-358.
http://dx.doi.org/10.1016/j.cplett.2007.07.028 [9] Sun, J., Shen, J., Liang, L., Xu, X., Liu, H. and Zhang, C. (2005) Experimental Investigation on Terahertz Spectra of Amphetamine Type Stimulants. Chinese Physics Letters, 22, 3176-3178.
http://dx.doi.org/10.1088/0256-307X/22/12/054 [10] Wang, G., Shen, J. and Jia, Y. (2007) Vibrational Spectra of Ketamine Hydrochloride and 3, 4-Methylenedioxyme- thamphetamine in Terahertz range. Journal of Applied Physics, 102, Article ID: 013106.
http://dx.doi.org/10.1063/1.2752139 [11] Deng, F., Shen, J., Wang, G. and Liang, M. (2008) Spectroscopy Study of Ephedrine Hydrochloride and Papaverine Hydrochloride in Terahertz Range. 2008 International Conference on Optical Instruments and Technology: Microelectronic and Optoelectronic Devices and Integration, 2008, 71580S. [12] Li, N., Shen, J., Sun, J., Liang, L., Xu, X., Lu, M. and Yan, J. (2005) Study on the THz Spectrum of Methamphetamine. Optics Express, 13, 6750-6755.
http://dx.doi.org/10.1364/OPEX.13.006750 [13] Agarwal, V., Huber, G.W., Conner, W.C. and Auerbach, S.M. (2011) Simulating Infrared Spectra and Hydrogen Bonding in Cellulose Iβ at Elevated Temperatures. Journal of Chemical Physics, 135, Article ID: 134506.
http://dx.doi.org/10.1063/1.3646306 [14] Olejniczak, I. and Pogorzelec-Glaser, K. (2012) Lattice Dynamics through the Structural Phase Transition in D-Amphetamine Sulfate. Journal of Physical Chemistry A, 116, 9854-9862.
http://dx.doi.org/10.1021/jp304843g [15] Walther, M., Plochocka, P., Fischer, B., Helm, H. and Jepsen, P.U. (2002) Collective Vibrational Modes in Biological Molecules Investigated by Terahertz Time-Domain Spectroscopy. Biopolymers, 67, 310-313.
http://dx.doi.org/10.1002/bip.10106 [16] Hakey, P., Ouellette, W., Zubieta, J. and Korter, T. (2008) Redetermination of (+)-Methamphetamine Hydrochloride at 90 K. Acta Crystallographica Section E: Structure Reports Online, 64, o940.
http://dx.doi.org/10.1107/S1600536808011550 [17] Frisch, M., Trucks, G., Schlegel, H., Scuseria, G., Robb, M., Cheeseman, J., Montgomery, J., Vreven, T., Kudin, K. and Burant, J. (2008) Gaussian 03, Revision C. 02. [18] Lee, C., Yang, W. and Parr, R.G. (1988) Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density. Physical Review B, 37, 785.
http://dx.doi.org/10.1103/PhysRevB.37.785 [19] Smith, W. and Forester, T.R. (1996) DL_POLY_2.0: A General-Purpose Parallel Molecular Dynamics Simulation Package. Journal of Molecular Graphics, 14, 136-141.
http://dx.doi.org/10.1016/S0263-7855(96)00043-4 [20] Mayo, S.L., Olafson, B.D. and Goddard, W.A. (1990) DREIDING: A Generic Force Field for Molecular Simulations. Journal of Physical Chemistry, 94, 8897-8909.
http://dx.doi.org/10.1021/j100389a010 [21] Pereverzev, A. and Sewell, T.D. (2011) Terahertz Spectrum and Normal-Mode Relaxation in Pentaerythritol Tetranitrate: Effect of Changes in Bond-Stretching Force-Field Terms. Journal of Chemical Physics, 134, Article ID: 244502.
http://dx.doi.org/10.1021/j100234a011 [22] Nemethy, G., Pottle, M.S. and Scheraga, H.A. (1983) Energy Parameters in Polypeptides. 9. Updating of Geometrical Parameters, Nonbonded Interactions, and Hydrogen Bond Interactions for the Naturally Occurring Amino Acids. Journal of Physical Chemistry, 87, 1883-1887.
http://dx.doi.org/10.1021/j100234a011 [23] Schroeder, R. and Lippincott, E.R. (1957) Potential Function Model of Hydrogen Bonds. II. Journal of Physical Chemistry, 61, 921-928. http://dx.doi.org/10.1016/0021-9991(77)90098-5 [24] Ryckaert, J.P., Ciccotti, G. and Berendsen, H.J. (1977) Numerical Integration of the Cartesian Equations of Motion of a System with Constraints: Molecular Dynamics of n-Alkanes. Journal of Computational Physics, 23, 327-341.
http://dx.doi.org/10.1016/0021-9991(77)90098-5 [25] McQuarrie, D.A. (2000) Statistical Mechanics. Sausalito. [26] Praprotnik, M., Janezic, D. and Mavri, J. (2004) Temperature Dependence of Water Vibrational Spectrum: A Molecular Dynamics Simulation Study. Journal of Physical Chemistry A, 108, 11056-11062.
http://dx.doi.org/10.1021/jp046158d [27] Bornhauser, P. and Bougeard, D. (2001) Intensities of the Vibrational Spectra of Siliceous Zeolites by Molecular Dynamics Calculations. I. Infrared Spectra. Journal of Physical Chemistry B, 105, 36-41.
http://dx.doi.org/10.1021/jp0014925 [28] Bren, U. and Janezic, D.A. (2012) Individual Degrees of Freedom and the Solvation Properties of Water. Journal of Chemical Physics, 137, Article ID: 024108.
http://dx.doi.org/10.1063/1.4732514 [29] Berendsen, H.J., Postma, J.P.M., van Gunsteren, W.F., DiNola, A. and Haak, J. (1984) Molecular Dynamics with Coupling to an External Bath. Journal of Chemical Physics, 81, 3684.
http://dx.doi.org/10.1063/1.448118 [30] Kanamori, T., Tsujikawa, K., Iwata, Y.T., Inoue, H., Ohtsuru, O., Kishi, T., Hoshina, H., Otani, C. and Kawase, K. (2005) Application of Terahertz Spectroscopy to Abused Drug Analysis. The Joint 30th International Conference on Infrared and Millimeter Waves and 13th International Conference on Terahertz Electronics, 1, 180-181.