Digitalisation Research Publications
Shell is built on 125 years of technological innovation. Our grasp of computational technology helped us to lead the way in technological developments in exploration in the 1960s, 70s and 80s. This expertise in mathematics and computing is what gives us such a strong advantage today in developing and adopting digital technology.
Selection of recent publications
Modeling and experimental study on CO2 adsorption in fixed-bed columns: Applications to carbon capture and utilization
Ratnakar R., Shankar S., Agrawal R., Dindoruk B., Journal of Natural Gas Science and Engineering Volume 94, October 2021.
Development of a Reactive Force Field for CaCl2·nH2O, and the Application to Thermochemical Energy Storage
Heijmansa, K., Nab, S., Pathak, A.D, Nedea, S. and Smeulders, D., 2021, Computational Materials Science Volume 197, September 2021, 110595.
Transient measurement and modeling of integrated capillary viscometer for live oils at high temperatures with volumetric constraints
Ram R. Ratnakar, Birol Dindoruk. Journal of Petroleum Science and Engineering, June 2021, 201: 108462.
Jamali-Rad H., Abdizadeh M., Szabó A., ICLR Workshop on Distributed and Private Machine Learning (DPML), May 2021.
Controlling and Optimizing Photoinduced Charge Transfer across Ultrathin Silica Separation Membrane with Embedded Molecular Wires for Artificial Photosynthesis
Hongna Zhang, Ian Weiss, Indranil Rudra, Won Jun Jo, Simon Kellner, Georgios Katsoukis, Elena Galoppini, and Heinz Frei, ACS Appl. Mater. Interfaces, May 2021, Vol. 13, 23532–23546.
Ram R. Ratnakar, Nikunj Gupta, Kun Zhang, Casimir van Doorne, James Fesmire, Birol Dindoruk, Vemuri Balakotaiah, International Journal of Hydrogen Energy (2021), May 2021.
Lei, T., Mao, J., Liu, X., Pathak, A.D., Shetty, S., van Bavel, A.P., Xie, L., Gao, R., Ren, P., Luo, D. and Liu, Q., The Journal of Physical Chemistry C, 125(13), pp.7166-7177. March 2021.
Phase Equilibria Acid-Gas Aqueous Systems (CO2, H2S, CH4, Water) and In-Situ pH Measurements in Applications to Top-of-Line Corrosion
Birol Dindoruk, Ram R. Ratnakar, Sanyal Suchismita. SPE J. February 2021, SPE-201341-PA.
Kuochen Tsai, Huihui Yang and Ligang Lu, AIChE annual meeting, No. 67a. November 2020.
Review of recent advances in petroleum fluid properties and their representation. Journal of Natural Gas Science and Engineering
Birol Dindoruk, Ram R. Ratnakar, Jiajun He, November 2020, 83: 103541.
Investigations on 6FDA/BPDA-DAM polymer melt properties and CO2 adsorption using molecular dynamics simulations
Roy, P.K., Kumar, K., Thakkar, F.M., Pathak, A.D., Ayappa, K.G. and Maiti, P.K., 2020. Journal of Membrane Science, 613, p.118377. November 2020.
Huihui Yang, Ligang Lu and Kuochen Tsai, SPE annual technical conference and exhibition, Paper No. SPE-201275-MS, October 2020.
Phase Behavior Modeling of Acid-Gas Aqueous Systems CO2, H2S, CH4, Water and In-Situ pH Measurements in Applications to Wellbore Integrity and Top-of-Line Corrosion
Birol Dindoruk, Ram R. Ratnakar, Sanyal Suchismita, SPE-201341-MS, October 2020.
Multilayer graphene coated vanadium (V) oxide as electrodes for intercalation based brackish water desalination
Baburaj, A., Puthirath, A.B., Jain, A., Palanisamy, D., Salpekar, D., Balachandran, J., Kabbani, M.A., Hernandez, F.R., Hughes, G., Babu, G. and Ajayan, P.M., September 2020. 2D Materials, 7(4), p.045025.
Yuan S., Duan Y., Hatchell P., Vila J., and Wang K., Society of Exploration Geophysicists Annual Meeting, Houston, TX, Oct. 2020.
Hadi Jamali-Rad, Vincent van Beveren, Xander Campman, Jo van den Brand, Detlef Hohl, accepted to appear in IEEE Sensors Journal, September 2020.
Theoretical Insights into the Structure and Activity of Cobalt Modulated by Surface and Subsurface Carbon in Operando Conditions
Luo, D., Liu, X., Gao, R., Pathak, A.D., Shetty, S., van Bavel, A.P., Yang, Y., Li, Y.W. and Wen, X.D., August 2020, The Journal of Physical Chemistry C, 124(34), pp.18576-18586.
Emmanouil Chatzigiannakis, Peter Veenstra, Dick ten Boschb and Jan Vermant Soft Matter, August 2020, Advance Article.
Hadi Jamali-Rad, Attila Szabo, Matteo Presutto, accepted at ICML workshop on Uncertainly and Robustness in Deep Learning (UDL), July 2020.
M. Radosavljevic, Z, Xiang, L. Lu, D. Hohl, D. Vukobratovic, IEEE Access, Vol. 8, July, 2020;
Yinsen Miao, Daniel R. Kowal, Neilkunal Panchal, Jeremy Vila, and Marina Vannucci, Journal of Petroleum Science and Engineering 189, 107025 June 2020.
Neilkunal Panchal, Sami Sultan, Yinsen Miao, Daniel R. Kowal, and Marina Vannucci, Patent publication, June 2020.
IEEE Sensors Journal, doi: 10.1109/JSEN.2020.2992464. Hadi Jamali-Rad, Vincent van Beveren, Xander Campman, Jo van den Brand, Detlef Hohl, May 2020.
Hadi Jamali-Rad, Vincent van Beveren, Xander Campman, Jo van den Brand, Detlef Hohl, May 2020.
J. Diaz, B. Zadrozny, B. Carvalh, A. Buoro, M. Komaksson, L. Lu, J. Tolle, D. Hohl, J. Limbeck, US Patent App 16/191112, 5/14/2020;
Deep Neural Network Learning with Second-Order Optimizers -- a Practical Study with a Stochastic Quasi-Gauss-Newton Method
C. Thiele, M. Araya and D. Hohl, 2020 SIAM ICML workshop Beyond First Order Methods in ML Systems.
SPE Journal, SPE-190480-PA, Ratnakar, R. R., Lewis, E. J., & Dindoruk, B. (2020).
ESP Data Analytics: Use of Deep Autoencoders for Intelligent Surveillance of Electric Submersible Pumps. Offshore Technology Conference
Alamu, O. A., Pandya, D. A., Warner, O., & Debacker, I. (2020, May 4).
Eseosa M. Ekanem, Steffen Berg, Shauvik De, Ali Fadili, Tom Bultreys, Maja Rücker, Jeffrey Southwick, John Crawshaw, and Paul F. Luckham; Phys. Rev. E 101, 042605 – April 2020.
Temperature-Dependent Surface Free Energy and the Wulff Shape of Iron and Iron Carbide Nanoparticles
A Molecular Dynamics Study; Mengjiao Xing, Amar-Deep Pathak, Suchismita Sanyal, Qing Peng, Xingchen Liu, Xiaodong Wen, Applied Surface Science 509, 15 April 2020, 144859
Shantanu Maheshwari, Cor van Kruijsdijk, Suchismita Sanyal and Albert D. Harvey, Langmuir, April 2020, 36, 15, 4108–4115.
First-Principles Characterization and Experimental Validation of the Solid–Solid Interface in a Novel Organosulfur Cathode for the Li–S Battery
Satyanarayana Bonakala, Amar Deep Pathak, Alexey Deyko, Christina Christova, Indranil Rudra, Guy Verbist, ACS Appl. Mater. Interfaces March 2020, 12, 15, 18101-18109.
Mass diffusivity and thermal conductivity estimation of chloride-based salt hydrates for thermo-chemical heat storage: A molecular dynamics study using the reactive force field
Pathak, A.D., Heijmans, K., Nedea, S., van Duin, A.C., Zondag, H., Rindt, C. and Smeulders, D., March 2020. International Journal of Heat and Mass Transfer, 149, p. 119090.
A Hybrid Approach for the Prediction of Relative Permeability Using Machine Learning of Experimental and Numerical Proxy SCAL Data
SPE Journal. Zhao, B., Ratnakar, R., Dindoruk, B., & Mohanty, K. (2020)
Evaluating the Reactivity of BiVO4 Surfaces for Efficient Electrocatalytic H2O2 Production: A Combined Experimental and Computational Study
Ashish Nadar, Somil Subhashchandra Gupta, Yusuf Kar, Sharan Shetty, Alexander P. van Bavel, and Deepa Khushalani; J. Phys. Chem. C 2020, 124, 4152−4161
Experiments in Fluids 61, Article number: 20 (2020)
Ratnakar, R. R., Mantilla, C. A., & Dindoruk, B. (2020). SPE Journal.
Ratnakar, R. R., Dindoruk, B., & Harvey, A. (2020). JNGSE, in Review.
On the Prediction of Gas Solubility in Brine Solutions with single or mixed salts: Applications to Gas Injection and CO2 Capture/Sequestration
Journal of Natural Gas Science and Engineering Volume 81, September 2020, 103450, Ratnakar, R. R., Venkatraman, A., Kalra, A., Dindoruk, B. (2020).
SPE Journal. Ratnakar, R. R., & Dindoruk, B. (February 2020).
A comparative analysis of bubble point pressure prediction using advanced machine learning algorithms and classical correlations
X. Yang, B. Dindoruk, L. Lu, , Journal of Petroleum Science and Engineering, Vol 185, Feb., 2020;
Fuentes-García, N.M., González-Martinez, J.M., Maciá-Fernández, G., Camacho, J. PARAMO, Journal of Chemometrics, November 2019, 33 (12): e3188.
A Machine Learning Methodology based on Domain Knowledge Constraints for Well Data Integration and Well Production Prediction
SPE Reservoir Evaluation and Engineering, SPE 195690-PA (2019); Detlef Hohl, John Tolle, Jan Limbeck, Ligang Lu, and Mingqi Wu, Alvaro Bueno, Bianca Zadrozny, Breno Carvalho, Helon Hultmann, Jorge Guevara, and Matthias Kormaksson.
Das, Saurish, Sarkar, Suranjan, Lee, Gary H., and Junxiong, Ong. Proceedings of the . Volume 7: Operations, Applications, and Components. San Antonio, Texas, USA. July 14–19, 2019. V007T07A001. ASME.
Machine learning constrained with dimensional analysis and scaling laws: Simple, transferable and interpretable models of materials from small datasets
Narendra Kumar, Padmini Rajagopalan, Praveen Pankajakshan, Arnab Bhattacharyya, Suchismita Sanyal, Janakiraman Balachandran, and Umesh V. Waghmare, Chemistry of Materials 2019, 31, 2, 314-321 (June 2019).
Analysis and interpretation of pressure-decay tests for gas/bitumen and oil/bitumen systems: methodology development and application of new linearized and robust parameter-estimation technique using laboratory data
Ratnakar, R. R., & Dindoruk, B. (2019). SPE Journal, 24(03), June 2019 pp951-972
Vamaraju J., Vila J., Araya-Polo M., Datta D., Sidahmed M. and Sen M..”, Machine Learning and the Physcial Sciences workshop at NeurIPS, Vancouver, Canada, Dec. 2019.
S Simha, J Goudswaard, P Devarakota, P Somawanshi, SPE ADIPEC November 2019.
C Jaikla, P Devarakota, N Auchter, M Sidahmed, I Espejo, Machine Learning and the Physical Sciences Workshop at NeurIPS, December 2019.
The Effect of Lanthanum Doping and Oxygen Vacancy on Perovskite, Pyrochlore Oxide and Lanthanide Titanates: A First Principle Study
Amar Deep Pathak, Foram Thakkar, Suchismita Sanyal, Arian Nijmeijer and Hans Geerlings; MRS Advances 2019, 4 (20) 2019, pp 1167-1175
Ganesh S Shinde, Prem Depon Nayak, V Sai Pranav, Sandeep K Jain, Amar Deep Pathak, Suchismita Sanyal, Janakiraman Balachandran, Prabeer Barpanda, Journal of Power Sources 416 (2019) pp50–55
Max Veit, Sandeep Kumar Jain, Satyanarayana Bonakala, Indranil Rudra, Detlef Hohl, Gábor Csányi; Journal of chemical theory and computation, 2019, 15, 4
Measurement and Quantification of Diffusion-Induced Compositional Variations in Absence of Convective Mixing at Reservoir Conditions
Ratnakar, R. R., Dindoruk, B., Odikpo, G., & Lewis, E. J. (2019). Transport in Porous Media, 128(1), 29-43 (2019)
A New Technique for Simultaneous Measurement of Nanodarcy-Range Permeability and Adsorption Isotherms of Tight Rocks Using Magnetic Suspension Balance
SPE Journal, Ratnakar, R. R., & Dindoruk, B. (2019).
Mingqi Wu*, Yinsen Miao*, Neilkunal Panchal, DR Kowal, M Vannucci, Jeremy Vila, and Faming Liang, Geophysics 84 (5), ID13-ID24 1 2019.
Griffith, D., Zamanian, A., Vila J., Potter R. D., Vial-Aussavy, A. and Menapace, F., 2019 AAPG Annual Convention and Exhibition, San Antonio, TX May 2019.
Licheng Zhang, zhenzhen Zhong, Meng Zhang, Tianxia Zhao, Yue Wu, Cheng Zhan, , SEG International Exposition and 89th Annual Meeting, Aug, 2019.
Oil Gas Facilities, April 23rd, 2019
High-resolution multi-objective optimization of feedstock landscape design for hybrid first and second generation biorefineries
Trung H. Nguyen, Julien Granger, Deval Pandya, Keith Paustian, Applied Energy,Volume 238,2019,Pages 1484-1496,ISSN 0306-2619, https://doi.org/10.1016/j.apenergy.2019.01.117.
González-Martinez, J.M., Camacho, J., Ferrer, A.J., Chemometrics and Intelligent Laboratory Systems, December 2018, 183: 122-133.
MT-CGCNN: Integrating Crystal Graph Convolutional Neural Network with Multitask Learning for Material Property Prediction
Soumya Sanyal, Janakiraman Balachandran, Naganand Yadati, Abhishek Kumar, Padmini Rajagopalan, Suchismita Sanyal, Partha Talukdar; 2018