NMR spin-rotation relaxation and diffusion of methane

Singer, P. M.; Asthagiri, D.; Chapman, W. G.; Hirasaki, G. J.

doi:10.1063/1.5027097

Title: NMR spin-rotation relaxation and diffusion of methane

Abstract

The translational diffusion-coefficient and the spin-rotation contribution to the ¹H NMR relaxation rate for methane (CH₄) are investigated using MD (molecular dynamics) simulations, over a wide range of densities and temperatures, spanning the liquid, supercritical, and gas phases. Here, the simulated diffusion-coefficients agree well with measurements, without any adjustable parameters in the interpretation of the simulations. A minimization technique is developed to compute the angular velocity for non-rigid spherical molecules, which is used to simulate the autocorrelation function for spin-rotation interactions. With increasing diffusivity, the autocorrelation function shows increasing deviations from the single-exponential decay predicted by the Langevin theory for rigid spheres, and the deviations are quantified using inverse Laplace transforms. The ¹H spin-rotation relaxation rate derived from the autocorrelation function using the “kinetic model” agrees well with measurements in the supercritical/gas phase, while the relaxation rate derived using the “diffusion model” agrees well with measurements in the liquid phase. ¹H spin-rotation relaxation is shown to dominate over the MD-simulated ¹H-¹H dipole-dipole relaxation at high diffusivity, while the opposite is found at low diffusivity. At high diffusivity, the simulated spin-rotation correlation time agrees with the kinetic collision time for gases, which is used to derive a new expression for ¹Hmore »« less

Authors:

^[1];

^[1]

Rice Univ., Houston, TX (United States)

Publication Date:: 2018-05-22

Research Org.:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of California, Oakland, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC)

OSTI Identifier:: 1543861

Grant/Contract Number:: AC02-05CH11231

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Volume: 148; Journal Issue: 20; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Chemistry; Physics

Citation Formats


                    Singer, P. M., Asthagiri, D., Chapman, W. G., and Hirasaki, G. J. NMR spin-rotation relaxation and diffusion of methane.  United States: N. p., 2018. 
        Web.  doi:10.1063/1.5027097.

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                    Singer, P. M., Asthagiri, D., Chapman, W. G., & Hirasaki, G. J. NMR spin-rotation relaxation and diffusion of methane.  United States.  doi:https://doi.org/10.1063/1.5027097

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                    Singer, P. M., Asthagiri, D., Chapman, W. G., and Hirasaki, G. J. Tue .  
        "NMR spin-rotation relaxation and diffusion of methane".  United States.  doi:https://doi.org/10.1063/1.5027097.  https://www.osti.gov/servlets/purl/1543861.

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@article{osti_1543861,

  title        = {NMR spin-rotation relaxation and diffusion of methane},

  author       = {Singer, P. M. and Asthagiri, D. and Chapman, W. G. and Hirasaki, G. J.},

  abstractNote = {The translational diffusion-coefficient and the spin-rotation contribution to the 1H NMR relaxation rate for methane (CH4) are investigated using MD (molecular dynamics) simulations, over a wide range of densities and temperatures, spanning the liquid, supercritical, and gas phases. Here, the simulated diffusion-coefficients agree well with measurements, without any adjustable parameters in the interpretation of the simulations. A minimization technique is developed to compute the angular velocity for non-rigid spherical molecules, which is used to simulate the autocorrelation function for spin-rotation interactions. With increasing diffusivity, the autocorrelation function shows increasing deviations from the single-exponential decay predicted by the Langevin theory for rigid spheres, and the deviations are quantified using inverse Laplace transforms. The 1H spin-rotation relaxation rate derived from the autocorrelation function using the “kinetic model” agrees well with measurements in the supercritical/gas phase, while the relaxation rate derived using the “diffusion model” agrees well with measurements in the liquid phase. 1H spin-rotation relaxation is shown to dominate over the MD-simulated 1H-1H dipole-dipole relaxation at high diffusivity, while the opposite is found at low diffusivity. At high diffusivity, the simulated spin-rotation correlation time agrees with the kinetic collision time for gases, which is used to derive a new expression for 1H spin-rotation relaxation, without any adjustable parameters.},

  doi          = {10.1063/1.5027097},

  journal      = {Journal of Chemical Physics},

  number       = 20,

  volume       = 148,

  place        = {United States},

  year         = {2018},

  month        = {5}

}

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DOI: https://doi.org/10.1063/1.5027097

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Title: NMR spin-rotation relaxation and diffusion of methane

Abstract

Citation Formats

Self-diffusion measurements in methane by pulsed nuclear magnetic resonance journal, September 1970

Molecular dynamics simulations of NMR relaxation and diffusion of bulk hydrocarbons and water journal, April 2017

Methane Storage in Nanoporous Media as Observed via High-Field NMR Relaxometry journal, August 2015

Scalable molecular dynamics with NAMD journal, January 2005

Role of internal motions and molecular geometry on the NMR relaxation of hydrocarbons journal, April 2018

Magnetic Resonance Molecular-Beam Spectra of Methane journal, September 1966

Nuclear Magnetic Spin-Lattice Relaxation by Spin-Rotational Interactions journal, April 1961

Nuclear spin Relaxation in Gaseous Methane and its Deuterated Modifications journal, November 1967

T1–T2 Correlation Spectra Obtained Using a Fast Two-Dimensional Laplace Inversion journal, February 2002

Spin Statistics Isomerization in Methane journal, June 1966

Rotational Diffusion of Spherical‐Top Molecules in Liquids journal, November 1969

Dynamic effects of pair correlation functions on spin relaxation by translational diffusion in liquids journal, January 1975

Nuclear‐Spin Conversion and Vibration‐Rotation Spectra of Methane in Solid Argon journal, January 1968

CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields journal, January 2009

Proton-spin-lattice relaxation and self-diffusion in methanes journal, February 1971

Proton-spin-lattice relaxation and self-diffusion in methanes journal, February 1971

Theory of Nuclear Hyperfine Interactions in Spherical-Top Molecules journal, January 1968

DETERMINATION OF THE SPIN-ROTATION INTERACTION CONSTANTS IN CH 4 BY MEANS OF NUCLEAR SPIN RELAXATION MEASUREMENTS journal, October 1967

Permeability Estimation from NMR Time Dependent Methane Saturation Monitoring in Shales journal, May 2017

Methyl NMR relaxation: The effects of spin rotation and chemical shift anisotropy mechanisms journal, December 1977

NMR Response of Brine, Oil and Methane in Organic Rich Shales conference, April 2014

Proton-spin-lattice relaxation and self-diffusion in methanes journal, February 1971

Low‐Field Hyperfine Spectrum of CH 4 journal, December 1971

Nuclear Radio-Frequency Spectra of a Series of Tetrahedral Molecules journal, August 1968

Solving Fredholm integrals of the first kind with tensor product structure in 2 and 2.5 dimensions journal, May 2002

High-Field Nuclear Magnetic Resonance Observation of Gas Shale Fracturing by Methane Gas journal, May 2014

On the extended rotational diffusion models for molecular reorientation in fluids journal, May 1977

Spectral densities and nuclear spin relaxation in solids journal, December 1988

System-Size Dependence of Diffusion Coefficients and Viscosities from Molecular Dynamics Simulations with Periodic Boundary Conditions journal, October 2004

Mixing Rules and Correlations of NMR Relaxation Time With Viscosity, Diffusivity, and Gas/Oil Ratio of Methane/Hydrocarbon Mixtures journal, March 2002

Rotational Magnetic Moments journal, November 1964

Nuclear Spin Conversion in CH 4 : A Multichannel Relaxation Mechanism journal, January 2016

Nuclear spin-lattice relaxation in CH4:-inert gas mixtures journal, October 1974

NMR properties of petroleum reservoir fluids journal, April 2003

Characterization of Gas Dynamics in Kerogen Nanopores by NMR conference, April 2013

New Perspectives on the Effects of Gas Adsorption on Storage and Production of Natural Gas From Shale Formations journal, February 2018

PACKMOL: A package for building initial configurations for molecular dynamics simulations journal, October 2009

Theory of Nuclear Magnetic Relaxation by Spin-Rotational Interactions in Liquids journal, August 1963

Nuclear spin conversion of methane in solid parahydrogen journal, March 2008

Nuclear Spin Relaxation by Translational Diffusion journal, November 1953

Proton spin relaxation in dilute methane gas: A symmetrized theory and its experimental verification journal, August 1976

Nuclear Spin State Equilibration through Nonmagnetic Collisions journal, April 1967

Determination of spin–rotation interaction constants in fluorinated methane molecules by means of nuclear spin relaxation measurements journal, March 1970

Proton-spin-lattice relaxation and self-diffusion in methanes journal, February 1971

The role of relaxation in the nuclear spin conversion process journal, January 2006

Rotational Diffusion of Spherical‐Top Molecules in Liquids. II. Reorientation in Liquid Methane and Solutions of Methane in Liquid Noble Gases journal, October 1971

Molecular dynamics simulation of a polymer chain in solution journal, November 1993

Avoided‐crossing molecular‐beam spectroscopy of methane journal, March 1980

Self-diffusion measurements in methane by pulsed nuclear magnetic resonance
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Molecular dynamics simulations of NMR relaxation and diffusion of bulk hydrocarbons and water
journal, April 2017

Methane Storage in Nanoporous Media as Observed via High-Field NMR Relaxometry
journal, August 2015

Scalable molecular dynamics with NAMD
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Role of internal motions and molecular geometry on the NMR relaxation of hydrocarbons
journal, April 2018

Magnetic Resonance Molecular-Beam Spectra of Methane
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Nuclear Magnetic Spin-Lattice Relaxation by Spin-Rotational Interactions
journal, April 1961

Nuclear spin Relaxation in Gaseous Methane and its Deuterated Modifications
journal, November 1967

T1–T2 Correlation Spectra Obtained Using a Fast Two-Dimensional Laplace Inversion
journal, February 2002

Spin Statistics Isomerization in Methane
journal, June 1966

Rotational Diffusion of Spherical‐Top Molecules in Liquids
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journal, January 1975

Nuclear‐Spin Conversion and Vibration‐Rotation Spectra of Methane in Solid Argon
journal, January 1968

CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields
journal, January 2009

Proton-spin-lattice relaxation and self-diffusion in methanes
journal, February 1971

Proton-spin-lattice relaxation and self-diffusion in methanes
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Theory of Nuclear Hyperfine Interactions in Spherical-Top Molecules
journal, January 1968

DETERMINATION OF THE SPIN-ROTATION INTERACTION CONSTANTS IN CH ₄ BY MEANS OF NUCLEAR SPIN RELAXATION MEASUREMENTS
journal, October 1967

Permeability Estimation from NMR Time Dependent Methane Saturation Monitoring in Shales
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Methyl NMR relaxation: The effects of spin rotation and chemical shift anisotropy mechanisms
journal, December 1977

NMR Response of Brine, Oil and Methane in Organic Rich Shales
conference, April 2014

Proton-spin-lattice relaxation and self-diffusion in methanes
journal, February 1971

Low‐Field Hyperfine Spectrum of CH ₄
journal, December 1971

Nuclear Radio-Frequency Spectra of a Series of Tetrahedral Molecules
journal, August 1968

Solving Fredholm integrals of the first kind with tensor product structure in 2 and 2.5 dimensions
journal, May 2002

High-Field Nuclear Magnetic Resonance Observation of Gas Shale Fracturing by Methane Gas
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On the extended rotational diffusion models for molecular reorientation in fluids
journal, May 1977

Spectral densities and nuclear spin relaxation in solids
journal, December 1988

System-Size Dependence of Diffusion Coefficients and Viscosities from Molecular Dynamics Simulations with Periodic Boundary Conditions
journal, October 2004

Mixing Rules and Correlations of NMR Relaxation Time With Viscosity, Diffusivity, and Gas/Oil Ratio of Methane/Hydrocarbon Mixtures
journal, March 2002

Rotational Magnetic Moments
journal, November 1964

Nuclear Spin Conversion in CH ₄ : A Multichannel Relaxation Mechanism
journal, January 2016

Nuclear spin-lattice relaxation in CH4:-inert gas mixtures
journal, October 1974

NMR properties of petroleum reservoir fluids
journal, April 2003

Characterization of Gas Dynamics in Kerogen Nanopores by NMR
conference, April 2013

New Perspectives on the Effects of Gas Adsorption on Storage and Production of Natural Gas From Shale Formations
journal, February 2018

PACKMOL: A package for building initial configurations for molecular dynamics simulations
journal, October 2009

Theory of Nuclear Magnetic Relaxation by Spin-Rotational Interactions in Liquids
journal, August 1963

Nuclear spin conversion of methane in solid parahydrogen
journal, March 2008

Nuclear Spin Relaxation by Translational Diffusion
journal, November 1953

Proton spin relaxation in dilute methane gas: A symmetrized theory and its experimental verification
journal, August 1976

Nuclear Spin State Equilibration through Nonmagnetic Collisions
journal, April 1967

Determination of spin–rotation interaction constants in fluorinated methane molecules by means of nuclear spin relaxation measurements
journal, March 1970

Proton-spin-lattice relaxation and self-diffusion in methanes
journal, February 1971

The role of relaxation in the nuclear spin conversion process
journal, January 2006

Rotational Diffusion of Spherical‐Top Molecules in Liquids. II. Reorientation in Liquid Methane and Solutions of Methane in Liquid Noble Gases
journal, October 1971

Molecular dynamics simulation of a polymer chain in solution
journal, November 1993

Avoided‐crossing molecular‐beam spectroscopy of methane
journal, March 1980