Molecular dynamics simulations of NMR relaxation and diffusion of hydrocarbons

Dilip Asthagiri; Philip M. Singer; Arjun Valiya Parambathu; Zeliang Chen; George J. Hirasaki; Walter G. Chapman

doi:10.1190/RDP2018-41993412.1

Molecular dynamics simulations of NMR relaxation and diffusion of hydrocarbons

Dilip Asthagiri, Philip M. Singer, Arjun Valiya Parambathu, Zeliang Chen, George J. Hirasaki, Walter G. Chapman

Research output: Contribution to conference › Paper › peer-review

4 Scopus citations

Abstract

NMR (Nuclear magnetic resonance) is widely used as a logging tool in reservoir exploration and provides information on pore size distribution, fluid distribution, and insights into wettability. Towards better utilizing NMR log data, it is essential to assess the current models of NMR relaxation. To this end, we explicitly calculate the NMR dipole-dipole relaxation in model hydrocarbons and water for single state points and dipole-dipole and spin-rotation relaxation in methane for a range of state-points spanning the vapor, super-critical, and liquid phases. We can successfully predict ¹H NMR T1,2 relaxation and diffusion, but the relaxation behavior siginificantly deviate from those based on classical hard sphere models that are often used to interpret the relaxation behavior.

Original language	English
Pages	101-102
Number of pages	2
DOIs	https://doi.org/10.1190/RDP2018-41993412.1
State	Published - 2018
Externally published	Yes
Event	SEG/AAPG/EAGE/SPE Research and Development Petroleum Conference and Exhibition 2018, RDP 2018 - Abu Dhabi, United Arab Emirates Duration: May 9 2018 → May 10 2018

Conference

Conference	SEG/AAPG/EAGE/SPE Research and Development Petroleum Conference and Exhibition 2018, RDP 2018
Country/Territory	United Arab Emirates
City	Abu Dhabi
Period	05/9/18 → 05/10/18

Funding

This work was funded by the Rice University Consortium on Processes in Porous Media, and the American Chemical Society Petroleum Research Fund [ACS-PRF-58859-ND6]. We gratefully acknowledge the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U. S. Department of Energy [DE-AC02-05CH11231] for HPC time and support. We also gratefully acknowledge the Texas Advanced Computing Center (TACC) at the University of Texas at Austin (www.tacc.utexas.edu) for providing HPC resources.

Funders	Funder number
National Energy Research Scientific Computing Center
U. S. Department of Energy
U.S. Department of Energy	DE-AC02-05CH11231
Office of Science
Advanced Scientific Computing Research
American Chemical Society Petroleum Research Fund	ACS-PRF-58859-ND6
Rice University

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10.1190/RDP2018-41993412.1

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Asthagiri, D., Singer, P. M., Parambathu, A. V., Chen, Z., Hirasaki, G. J., & Chapman, W. G. (2018). Molecular dynamics simulations of NMR relaxation and diffusion of hydrocarbons. 101-102. Paper presented at SEG/AAPG/EAGE/SPE Research and Development Petroleum Conference and Exhibition 2018, RDP 2018, Abu Dhabi, United Arab Emirates. https://doi.org/10.1190/RDP2018-41993412.1

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title = "Molecular dynamics simulations of NMR relaxation and diffusion of hydrocarbons",

abstract = "NMR (Nuclear magnetic resonance) is widely used as a logging tool in reservoir exploration and provides information on pore size distribution, fluid distribution, and insights into wettability. Towards better utilizing NMR log data, it is essential to assess the current models of NMR relaxation. To this end, we explicitly calculate the NMR dipole-dipole relaxation in model hydrocarbons and water for single state points and dipole-dipole and spin-rotation relaxation in methane for a range of state-points spanning the vapor, super-critical, and liquid phases. We can successfully predict 1H NMR T1,2 relaxation and diffusion, but the relaxation behavior siginificantly deviate from those based on classical hard sphere models that are often used to interpret the relaxation behavior.",

author = "Dilip Asthagiri and Singer, {Philip M.} and Parambathu, {Arjun Valiya} and Zeliang Chen and Hirasaki, {George J.} and Chapman, {Walter G.}",

note = "Publisher Copyright: {\textcopyright} 2018 Society of Exploration Geophysicists.; SEG/AAPG/EAGE/SPE Research and Development Petroleum Conference and Exhibition 2018, RDP 2018 ; Conference date: 09-05-2018 Through 10-05-2018",

year = "2018",

doi = "10.1190/RDP2018-41993412.1",

language = "English",

pages = "101--102",

}

Asthagiri, D, Singer, PM, Parambathu, AV, Chen, Z, Hirasaki, GJ & Chapman, WG 2018, 'Molecular dynamics simulations of NMR relaxation and diffusion of hydrocarbons', Paper presented at SEG/AAPG/EAGE/SPE Research and Development Petroleum Conference and Exhibition 2018, RDP 2018, Abu Dhabi, United Arab Emirates, 05/9/18 - 05/10/18 pp. 101-102. https://doi.org/10.1190/RDP2018-41993412.1

Molecular dynamics simulations of NMR relaxation and diffusion of hydrocarbons. / Asthagiri, Dilip; Singer, Philip M.; Parambathu, Arjun Valiya et al.
2018. 101-102 Paper presented at SEG/AAPG/EAGE/SPE Research and Development Petroleum Conference and Exhibition 2018, RDP 2018, Abu Dhabi, United Arab Emirates.

Research output: Contribution to conference › Paper › peer-review

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T1 - Molecular dynamics simulations of NMR relaxation and diffusion of hydrocarbons

AU - Asthagiri, Dilip

AU - Singer, Philip M.

AU - Parambathu, Arjun Valiya

AU - Chen, Zeliang

AU - Hirasaki, George J.

AU - Chapman, Walter G.

PY - 2018

Y1 - 2018

N2 - NMR (Nuclear magnetic resonance) is widely used as a logging tool in reservoir exploration and provides information on pore size distribution, fluid distribution, and insights into wettability. Towards better utilizing NMR log data, it is essential to assess the current models of NMR relaxation. To this end, we explicitly calculate the NMR dipole-dipole relaxation in model hydrocarbons and water for single state points and dipole-dipole and spin-rotation relaxation in methane for a range of state-points spanning the vapor, super-critical, and liquid phases. We can successfully predict 1H NMR T1,2 relaxation and diffusion, but the relaxation behavior siginificantly deviate from those based on classical hard sphere models that are often used to interpret the relaxation behavior.

AB - NMR (Nuclear magnetic resonance) is widely used as a logging tool in reservoir exploration and provides information on pore size distribution, fluid distribution, and insights into wettability. Towards better utilizing NMR log data, it is essential to assess the current models of NMR relaxation. To this end, we explicitly calculate the NMR dipole-dipole relaxation in model hydrocarbons and water for single state points and dipole-dipole and spin-rotation relaxation in methane for a range of state-points spanning the vapor, super-critical, and liquid phases. We can successfully predict 1H NMR T1,2 relaxation and diffusion, but the relaxation behavior siginificantly deviate from those based on classical hard sphere models that are often used to interpret the relaxation behavior.

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T2 - SEG/AAPG/EAGE/SPE Research and Development Petroleum Conference and Exhibition 2018, RDP 2018

Y2 - 9 May 2018 through 10 May 2018

ER -

Molecular dynamics simulations of NMR relaxation and diffusion of hydrocarbons

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