Curriculum Vitae
My detailed CV can be downloaded here.
Experience
Graduate Researcher – January 2021 to Present
McGill University, Montréal, Canada
- Characterizing temperature and pressure effects on the interfacial tension and energy of interfaces in sII gas hydrates.
- Using machine learning to identify trends and patterns in large datasets, classify structures, recognize clustering.
- Modeling structures and local organizations present near and far from gas hydrate interfaces.
- Developing processing pipelines using numpy, pandas, numexpr, multiprocessing, scikit-learn on HPC clusters.
- Implementing computational, analytical, and theoretical modeling of crystalline properties and interfacial processes and phenomena of gas hydrates using high performance computing clusters.
- Maintaining a Python module containining useful tools and features for the Materials Modeling Research Group installable privately via the pip package manager.
Scientific Systems Administrator – January 2021 to Present
McGill University, Montréal, Canada
- Managing compute infrastructure of the Materials Modeling Research Group: login/compute nodes, auxiliary systems.
- Installing, configuring, and maintaining:
- Debian login and compute nodes, including all memory, CPU, GPU, power supply, and storage operation, and part replacement as required.
- Slurm Workload Manager for job scheduling, resource management, and node failure tolerance.
- CERN Virtual Machine File system on all nodes for software and data distribution and management, including configuring alien cache and proxy servers where appropriate.
- MATLAB, COMSOL, COMSOL License Manager implementations, custom software installations for benchmarking.
- LDAP user authentication for centralized services across all cluster related device and consistent user and group permissions from hot data to cold backup.
- DHCP and DNS servers to automatically assign and maintain consistent lists of nodes, IP addresses, internal and external hosts, and sites.
- Network hardware on server rack and on desk for seamless integration, node communication, and data management and transfer.
- 3-2-1 backup policy for all research data on a pre-defined schedule.
- Gitea Docker implementation offsite and remotely accessed for repository version control for research related projects.
- Integrating and communicating with university IT staff and institutional policies regarding hardware, external access, and internal networking address assignment and service management.
- Making recommendations to research supervisor on hardware and software upgrades taking into account cost, procurement policies, and installation and configuration time.
- Providing technical support for all researchers and collaborators using the computational system, including best practices and access suggestions.
- Troubleshooting all failed jobs, hardware issues, performance bottlenecks, and software conflicts at all times for all users cluster-wide.
- Onboarding and training lab members in data policies, cluster usage, and interactions with localand Digital Research Alliance of Canada clusters.
- Staying current with emerging trends in high performance computing, AI/ML workflows, and scientific computing.
Lab Manager – January 2021 to Present
McGill University, Montréal, Canada
- Managing all lab software licenses and cloud computing credit grants on Digital Research Alliance of Canada resources.
- Overseeing and coordinating all hardware (desktops, components) and software procurement processes, including adherence to institutional rules and regulations.
- Maintaining records for funding agencies and institutional compliance.
- Assisting principal investigators with grant proposals by preparing computational time records, financial budgets, specific and detailed core-year justifications, and collecting and combining project information from lab members.
- Preparing expense reports for seminars and lab activities, including receiving and processing invoices to facilitate payment of vendors in a timely manner.
- Scheduling all weekly meetings between principal investigator and researchers.
- Scheduling all weekly group seminars, producing attendance lists, and noting all required informations for funding agencies.
Graduate Teaching Assistant – September 2018 to August 2025
McGill University, Montréal, Canada
- Graded assignments and exams, led tutorial sessions, supervised lab sessions, invigilated exams for courses in the Chemical Engineering Department at the undergraduate and graduate level.
- Undergraduate: Fluid Mechanics, Heat and Mass Transfer, Principles of Sustainable Energy Conversion, Process Modelling
- Graduate: Computational Methods
Education
Doctor of Philosophy (PhD), Chemical Engineering – January 2021 to April 2026
McGill University, Montréal, Canada
- Thesis: Computational Modeling of Interfacial Properties and Processes in sII Gas Hydrates
- Employing high performance molecular dynamics for interfacial systems in gas hydrate engineering applications.
- Doctoral Research Scholarship: Fonds de recherche du Québec – Nature et technologies
- McGill Engineering Doctoral Award
- Relevant Coursework: Foundations of Fluid Mechanics, Process Dynamics and Control
Master of Engineering (MEng), Chemical Engineering – May 2018 to April 2020
McGill University, Montréal, Canada
- Thesis: Thermal Properties of Gas Hydrates Using Density Functional Theory
- Predicted thermal properties of sI gas hydrates from first principles using Density Functional Theory.
- McGill Engineering Undergraduate Student Master’s Award
- Relevant Coursework: Graduate Thermodynamics, Graduate Computational Methods, Quantum Materials
Bachelor of Engineering (BEng), Chemical Engineering – September 2014 to April 2018
McGill University, Montréal, Canada
Professional Development
- Mathematics of Multiscale and Multiphysics Phenomena in Materials Science – June 16 to June 21, 2024
- Banff International Research Station for Mathematical Innovation and Discovery, Banff, Canada
- Homepage
- Computational Materials North Workshop – August 03 to August 04, 2023
- Queen’s University, Kingston, Canada
- Homepage
- Moving ions with VASP (Vienna Ab initio Simulation Package) for the advanced user – November 13 to November 17, 2023
- Virtual
- HPC Python – June 2022
- Virtual via Compute Ontario Summer School
- Neural Net Programming – April 2022
- Virtual via SciNet HPC Consortium
- Introduction to GPU Programming – April 2022
- Virtual via SciNet HPC Consortium
- Advanced Linux Command Line – February 2022
- Virtual via SciNet HPC Consrtium
- Advanced materials for energy storage and conversion summer school – July 05 to July 09, 2021
- Virtual via Université de Bordeuax
- Prize: Quebec Centre for Advanced Materials Participation Grant
- Applied Data Science with Python Specialization – Fall 2020
- University of Michigan via Coursera
- Introduction to Data Science in Python, Applied Plotting, Charting & Data Representation in Python, Applied Machine Learning in Python, Applied Text Mining in Python
- Python for Everybody Specialization – Fall 2020
- University of Michigan via Coursera
- Programming for Everybody, Python Data Structures, Using Python to Access Web Data, Using Databases with Python, Capstone: Retrieving, Processing, and Visualizing Data with Python
Technical Skills
Languages
English (Native), French (Native), Spanish (Native)
Tools
MATLAB, Python, Bash, SQL, Excel, Powerpoint, LaTeX.
Operating Systems
NixOS, Nix and Home Manager, Debian, Ubuntu, Microsoft Windows, MacOS.
Data Science
NumPy, NumExpr, Multiprocessing Package, Pandas, Scikit-learn, Matplotlib, SciPy, Refactoring for Parallel Execution, Statistical Analysis, Data Cleaning.
Artifical Intelligence
Classifiers, Regression, Support Vector Machine, Text Mining, Neural Network Programming.
Materials Modeling
Large Atomic/Molecular Modeling Software Package, Vienna Ab Initio Simulation Package, Phonopy, MDAnalysis.
High Performance Computing
Installation/Maintenance of Slurm Scheduler, CERN Virtual Machine File System, Ethernet and InfiniBand Network Configuration.
Containerization
Docker, Docker Compose, Docker Compose Networking.
Version Control
Git (branching, merging, conflict resolution), Self-Hosted Gitea.
Computer Networking
Nginx Proxy Manager, HTTPS/SSL Provisioning, Traffic Routing, DHCP Server, DNS Server.
Awards & Achievements
Doctoral Research Scholarship - Fonds de recherche du Québec – Nature et technologies: June 2022 to December 2025
Graduate Research Enhanced and Travel Award: October 2025
Canadian Association for Computational Science and Engineering Travel Award for the 16th World Congress on Computational Mechanics: July 2024
Graduate Research Enhancement and Travel Award: July 2024
Presentation Excellence Award - Concordia University Center for Research in Molecular Modeling Research Symposium: May 2024
Prize for Best Use of Language (French) - Oral Session - 8th Advanced Materials Annual Meeting of the Quebec Center for Advanced Materials: May 2024
McGill Engineering Doctoral Award: January 2021 to December 2023
Graduate Research Enhancement and Travel Award: June 2023
Graduate Research Enhancement and Travel Award: December 2022
McGill Engineering Undergraduate Student Master’s Award: May 2018 to April 2020
Outstanding Presentation Award (Masters) - Chemical Engineering Research Day: November 2019
Tomlinson Engagement Award for Mentoring: CHEE 314 - Fluid Mechanics: September 2017
James McGill Entrance Scholarship: September 2014 to April 2015
LeClaire Manufacturing Achievement Scholarship: July 2014
Publications
- Guerra, A.; Wang, Z.; Mathews, S.; Rey, A. D.; France, K. D. Periodic Feature Characterization in Nanostructured Surfaces and Emulsions. arXiv May 7, 2025. 10.48550/arXiv.2505.04057.
- Mathews, S.; Zhu, X.; Guerra, A.; Servio, P.; Rey, A. Geometric Characterizations of Non-Uniform Structure I Methane Hydrate Behaviors Under Pressure. Crystals 2025, 15 (6), 518. 10.3390/cryst15060518.
- Mathews, S.; Servio, P.; Rey, A. Multiscale Interfacial Structure and Organization of sII Gas Hydrate Interfaces Using Molecular Dynamics. Nanomaterials 2025, 15 (6), 464. 10.3390/nano15060464.
- Mathews, S.; Xu, Z.; Servio, P.; Rey, A. Modeling the Effect of Backbone Instabilities and Guest Occupancies on Interfacial and Structural Processes and Dynamics of sII Gas Hydrate Systems Using Molecular Dynamics. In Proceedings of the 16th World Congress on Computational Mechanics and 4th Pan American Congress on Computational Mechanics; Scipedia: Vancouver, Canada, 2024. 10.23967/wccm.2024.097
- Mathews, S.; Guerra, A.; Servio, P.; Rey, A. Molecular Dynamics Characterization of the Interfacial Structure and Forces of the Methane-Ethane sII Gas Hydrate Interface. Colloid and Interface Science Communications 2024, 62, 100800. 10.1016/j.colcom.2024.100800.
- Guerra, A.; Mathews, S.; Su, J. T.; Marić, M.; Servio, P.; Rey, A. D. Molecular Dynamics Predictions of Transport Properties for Carbon Dioxide Hydrates under Pre-Nucleation Conditions Using TIP4P/Ice Water and EPM2, TraPPE, and Zhang Carbon Dioxide Potentials. Journal of Molecular Liquids 2023, 379, 121674. 10.1016/j.molliq.2023.121674.
- Guerra, A.; Mathews, S.; Marić, M.; Servio, P.; Rey, A. D. All-Atom Molecular Dynamics of Pure Water–Methane Gas Hydrate Systems under Pre-Nucleation Conditions: A Direct Comparison between Experiments and Simulations of Transport Properties for the Tip4p/Ice Water Model. Molecules 2022, 27 (15), 5019. 10.3390/molecules27155019.
- Mathews, S.; Daghash, S.; Rey, A.; Servio, P. Recent Advances in Density Functional Theory and Molecular Dynamics Simulation of Mechanical, Interfacial, and Thermal Properties of Natural Gas Hydrates in Canada. The Canadian Journal of Chemical Engineering 2022, 100 (9), 2557–2571. 10.1002/cjce.24516.
- Guerra, A.; Mathews, S.; Marić, M.; Rey, A. D.; Servio, P. An Integrated Experimental and Computational Platform to Explore Gas Hydrate Promotion, Inhibition, Rheology, and Mechanical Properties at McGill University: A Review. Energies 2022, 15 (15), 5532. 10.3390/en15155532.
- Mathews, S. L.; Servio, P. D.; Rey, A. D. Heat Capacity, Thermal Expansion Coefficient, and Grüneisen Parameter of CH₄, CO₂, and C₂H₆ Hydrates and Ice Iₕ via Density Functional Theory and Phonon Calculations. Crystal Growth & Design 2020, 20 (9), 5947–5955. 10.1021/acs.cgd.0c00630.
Presentations & Conferences
2025
- International Bio-Inspiration N.I.C.E. Winter Event – December 09 to December 11, 2025 – Nice, France
- Gas hydrate interfacial structures and processes for nanostructure characterization and application to green energy storage
- Samuel Mathews, Phillip Servio, Alejandro Rey
- Home Page
- CHEM 634: Seminar in Advanced Materials Invited Speaker – November 07, 2025 – McGill University, Montréal, Canada
- Gas hydrate interfaces and bulk: geometric and atomistic perspectives
- Samuel Mathews, Phillip Servio, Alejandro Rey
- Canadian Chemical Engineering Conference – October 05 to October 07, 2025 – Montréal, Canada
- Multiscale Characterisation of sII Gas Hydrate Interfacial Structure and Organisation
- Samuel Mathews, Phillip Servio, Alejandro Rey
- Abstract
- Prize: Graduate Research Enhancement and Travel Award
- Centre for Research in Molecular Modeling Annual Symposium – May 06, 2025 – Concordia University, Montréal, Canada
- Multiscale Characterisation Gas Hydrates Under Pressure
- Samuel Mathews, Phillip Servio, Alejandro Rey
2024
- Materials Research Society Fall Meeting & Exhibit – December 01 to December 06, 2024 – Boston, United States
- Characterizing, Classifying and Manipulating Gas Hydrate Crystaline Interfaces and Associated Liquid-Like Layers to Understand Their Nucleation and Growth
- Samuel Mathews, Phillip Servio, Alejandro Rey
- Home Page
- Chemical Engineering Research Day – November 28, 2024 – McGill University, Montréal Canada
- Characterizing, Classifying, and Manipulating Gas Hydrate Crystalline Interfaces and Associated Phases & Layers to Understand Nucleation and Growth
- Samuel Mathews, Alejandro Rey, Phillip Servio
- Canadian Chemical Engineering Conference – October 06 to October 09, 2024 – Toronto, Canada
- Molecular Modeling and Characterisation of Processes and Dynamics of Gas Hydrates in the Presence of Applied Electric Fields and Backbone Instabilities
- Samuel Mathews, Phillip Servio, Alejandro Rey
- Abstract
- CHEM 634: Seminar in Advanced Materials Invited Speaker – September 25, 2024 – McGill University, Montréal Canada
- Multiscale Modeling of Gas Hydrates and their Interfaces
- Samuel Mathews, Alejandro Rey, Phillip Servio
- 16th World Congress on Computational Mechanics and 4th Pan American Congress on Computational Mechanics – July 21 to July 26, 2024 – Vancouver, Canada
- Modeling the Effect of Backbone Instabilities and Guest Occupancies on Interfacial and Structural Processes and Dynamics of sII Gas Hydrate Systems Using Molecular Dynamics
- Samuel Mathews, Alejandro Rey, Phillip Servio
- Home Page
- Prize: Canadian Association for Computational Science and Engineering (CACSE) Travel Award
- Prize: Graduate Research Enhancement and Travel Award
- 16th World Congress on Computational Mechanics and 4th Pan American Congress on Computational Mechanics – July 21 to July 26, 2024 – Vancouver, Canada
- Geometric Modeling of Gas Hydrate Structural Properties and Guest-Host Interactions
- Samuel Mathews, Zijun Xu, Phillip Servio, Alejandro Rey
- Home Page
- Prize: Canadian Association for Computational Science and Engineering (CACSE) Travel Award
- Prize: Graduate Research Enhancement and Travel Award
- Mathematics of Multiscale and Multiphysics Phenomena in Materials Science – June 16 to June 21, 2024 – Banff International Research Station for Mathematical Innovation and Discovery, Banff, Canada
- Molecular Modeling of sII Gas Hydrate Interfacial Structures and Processes
- Samuel Mathews, Phillip Servio, Alejandro Rey
- Home Page
- Centre for Research in Molecular Modeling Annual Symposium – May 27, 2024 – Concordia University, Montréal, Canada
- Interfacial Properties and Processes of Natural Gas Hydrates for Energy Applications
- Samuel Mathews, Phillip Servio, Alejandro Rey
- Home Page
- Prize: Presentation Excellence Award
- Quebec Centre for Advanced Materials Annual Symposium – May 22 to May 23, 2024 – Université de Laval, Quebec City, Canada
- Propriétés et Processus Interfaciaux des Hydrates de Gaz pour des Applications Énergétiques
- Samuel Mathews, Phillip Servio, Alejandro Rey
- Home Page
- Prize: Best Use of Language - Oral Session
2023
- Materials Research Society Fall Meeting & Exhibit – November 26 to December 01, 2023 – Boston, United States
- Modeling of Interfacial Growth and Structural Processes and Dynamics of sII Gas Hydrate Systems using Molecular Dynamics and Geometric Techniques
- Samuel Mathews, André Guerra, Phillip Servio, Alejandro Rey
- Home Page
- Canadian Chemical Engineering Conference – October 29 to November 01, 2023 – Calgary, Canada
- Molecular Modeling and Characterisation of Interfacial Processes, Structures, and Dynamics of sII Gas Hydrate Systems for Engineering Applications
- Samuel Mathews, André Guerra, Phillip Servio, Alejandro Rey
- [Listing](https://www.xcdsystem.com/cic/program/33B3EXI/index.cfm?pgid=2
- 11th World Congress of Chemical Engineering – June 04 to June 08, 2023 – Buenos Aires, Argentina
- Gas Hydrate Thermal and Interfacial Properties and Processes in Gas Capture and Storage for Energy Applications
- Samuel Mathews, André Guerra, Alejandro Rey, Phillip Servio
- Home Pageg
- Prize: Graduate Research Enhancement and Travel Award
- Chemical Engineering Research Day – March 17, 2023 – Université de Montréal, Montréal Canada
- Modeling of Interfacial Processes of Gas Hydrate Systems for Energy and Engineering Applications
- Samuel Mathews, Alejandro Rey, Phillip Servio
- American Phyisical Society March Meeting – March 05 to March 10, 2023 – Las Vegas, United States
- Modeling of Interfacial Processes of Gas Hydrate Systems for Engineering Applications at Extreme Conditions
- Samuel Mathews, André Guerra, Phillip Servio, Alejandro Rey
- Abstract
- American Phyisical Society March Meeting – March 05 to March 10, 2023 – Las Vegas, United States
- Equilibrium molecular dynamics of methane hydrate systems at pre-nucleation conditions to predict system transport properties
- André Guerra, Samuel Mathews, Phillip Servio, Alejandro Rey, Milan Marić
- Abstract
2022
- Materials Research Society Fall Meeting – November 27 to December 02, 2022 – Boston, United States
- Molecular Modeling of Interfacial Structure, Kinetics and Processes of sII Gas Hydrate Systems for Engineering Applications
- Samuel Mathews, André Guerra, Phillip Servio, Alejandro Rey
- Home Page
- Prize: Graduate Research Enhancement and Travel Award
- Materials Research Society Fall Meeting – November 27 to December 02, 2022 – Boston, United States
- Molecular Dynamics Estimations of Transport Properties of Pure Water and Methane Hydrate Systems at Pre-Nucleation Conditions
- André Guerra, Samuel Mathews, Alejandro Rey, Milan Marić, Phillip Servio
- Listing
- Canadian Chemical Engineering Conference – October 23 to October 26, 2022 – Vancouver, Canada
- All-atom molecular dynamics predictions of transport properties of methane hydrate systems at pre-nucleation conditions using the TIP4P/Ice water OPLS potential
- André Guerra, Samuel Mathews, Milan Marić, Phillip Servio, Alejandro Rey
- Home Page
- McGill-ETH Zurich Synergia Symposium – August 05, 2022 – McGill University, Montréal, Canada
- Molecular Dynamics-based transport and interfacial properties with applications to rheology and crystallization of water-based solutions
- Samuel Mathews, André Guerra
2021
- Materials Research Society Fall Meeting – November 29 to December 02, 2021 – Boston, United States
- Gas Hydrate Thermal and Interfacial Properties for Natural Gas Capture and Storage via Novel Atomistic-Molecular Dynamics Simulations
- Samuel Mathews, Phillip Servio, Alejandro Rey
- Home Page
- Canadian Chemical Engineering Conference: Molecules to Enterprise – October 24 to October 27, 2021 – Virtual
- Gas Hydrate Thermal and Interfacial Properties via Molecular and Atomic Modeling Techniques
- Samuel Mathews, Phillip Servio, Alejandro Rey
- Quebec Centre for Advanced Materials Annual Symposium – May 27 to May 28, 2021 – Virtual
- Thermal Properties of Structure I Hydrates Using Density Functional Theory and Phonon Calculations
- Samuel Mathews, Phillip Servio, Alejandro Rey
- Home Page
2020
- International Conference on Gas Hydrates 10 (Canceled due to COVID-19) – June 21 to June 26, 2020 – Singapore
- Thermal Properties of sI Hydrates Using Density Functional Theory
- Samuel Mathews, Phillip Servio, Alejandro Rey
- Home Page
- Centre for Research in Molecular Modeling Annual Symposium – February 07, 2020 – Concordia University, Montréal, Canada
- Thermal Properties of sI Hydrates Using Density Functional Theory
- Samuel Mathews, Phillip Servio, Alejandro Rey
- Home Page
2019
- Chemical Engineering Research Day – November 19, 2019 – McGill University, Montréal Canada
- Thermal Properties of sI Hydrates Using Density Functional Theory
- Samuel Mathews, Alejandro Rey, Phillip Servio
- Prize: Outstanding Presentation Award (Masters)