About us

Our group uses tools from engineering mechanics, statistical physics, and computational chemistry to investigate the molecular mechanisms governing the remarkable and complex behavior of nanostructured materials.

We are interested in understanding the roles of disorder, heterogeneity, and hierarchical organization on the mechanical and transport properties, as well as aging behavior, of nanoporous materials for energy and infrastructure applications.


Our ultimate aim is to address persistent engineering challenges ranging from access to clean water to sustainable infrastructure through the design of new material architectures that harness nanoscale phenomena.

Selected Publications


Google Scholar Profile: 


Strong Anisotropy in Liquid Water Upon Librational Excitation Using Terahertz Laser Fields

F. Novelli, L. Ruiz Pestana, K.C. Bennett, F. Sebastiani, E.M. Adams, N. Stavrias, T. Ockelmann, A. Colchero, C. Hoberg, G. Schwaab, T. Head-Gordon, and M. Havenith

The Journal of Physical Chemistry B, in press

Trials and Tribulations of a "Rookie" Assistant Professor

L. Ruiz Pestana

Matter, 2 (3), 511-513


Diels-Alder Reactions in Water Are Determined by Microsolvation

L. Ruiz Pestana, H. Hao, T. Head-Gordon

Nano Letters, 20 (1), 606-611


Computational optimization of electric fields for better catalysis design

V.V. Welborn, L. Ruiz Pestana, T. Head-Gordon

Nature Catalysis, 1, 649-655

The Quest for Accurate Liquid Water Properties from First Principles

L. Ruiz Pestana, O. Marsalek, T.E. Markland, T. Head-Gordon

The journal of physical chemistry letters, 9 (17), 5009-5016

A structural coarse-grained model for clays using simple iterative Boltzmann inversion

K. Schaettle, L. Ruiz Pestana, T. Head-Gordon, L.N. Lammers

The Journal of chemical physics, 148 (22), 222809


Coexistence of Multilayered Phases of Confined Water: The Importance of Flexible Confining Surfaces

L. Ruiz Pestana, L.E. Felberg, T. Head-Gordon

ACS Nano, 12 (1), 448-454


Dynamical inversion of the energy landscape promotes non-equilibrium self-assembly of binary mixtures

L. Ruiz Pestana, N. Minnetian, L.N. Lammers, T. Head-Gordon

Chemical science, 9 (6), 1640-1646​


A coarse-grained model for the mechanical behavior of graphene oxide

Z. Meng, R.A. Soler-Crespo, W. Xia, W. Gao, L. Ruiz Pestana, H.D. Espinosa, S. Keten

Carbon, 117, 476-487


Ab initio molecular dynamics simulations of liquid water using high-quality meta-GGA functionals

L. Ruiz Pestana, N. Mardirossian, M. Head-Gordon, T. Head-Gordon

Chemical Science, 8 (5), 3554-3565​


Direct exchange mechanism for interlayer ions in non-swelling clays

L. Ruiz Pestana, K. Kolluri, T. Head-Gordon, L.N. Lammers

Environmental Science & Technology, 51 (1), 393-400


Use of the rVV10 nonlocal correlation functional in the B97M-V density functional: defining B97M-rV and related functionals

N. Mardirossian, L. Ruiz Pestana, J.C. Womack, C.K. Skylaris, T. Head-Gordon, M. Head-Gordon

The journal of physical chemistry letters, 8 (1), 35-40


Recoverable slippage mechanism in multilayer graphene leads to repeatable energy dissipation

X. Wei, Z. Meng, L. Ruiz Pestana, W. Xia, C.Lee, J.W. Kysar, J.C. Hone, S. Keten, H.D. Espinosa

ACS Nano, 10 (2), 1820-1828


Critical length scales and strain localization govern the mechanical performance of multi-layer graphene assemblies

W. Xia, L. Ruiz Pestana, N.M. Pugno, S Keten

Nanoscale, 8 (12), 6456-6462


Regulating ion transport in peptide nanotubes by tailoring the nanotube lumen chemistry

L. Ruiz Pestana, A. Benjamin, M. Sullivan, S. Keten

The journal of physical chemistry letters, 6 (9), 1514-1520


A coarse-grained model for the mechanical behavior of multi-layer graphene

L. Ruiz Pestana, W. Xia, Z. Meng, S. Keten

Carbon, 82, 103-115


Tailoring the water structure and transport in nanotubes with tunable interiors

L. Ruiz Pestana, Y. Wu, S. Keten

Nanoscale, 7 (1), 121-132


Thermodynamics versus kinetics dichotomy in the linear self-assembly of mixed nanoblocks

L. Ruiz Pestana, S. Keten

The journal of physical chemistry letters, 5 (11), 2021-2026


Directing the self-assembly of supra-biomolecular nanotubes using entropic forces

L. Ruiz Pestana, S. Keten

Soft Matter, 10 (6), 851-861


Dimensions of biological cellulose nanocrystals maximize fracture strength

R. Sinko, S. Mishra, L. Ruiz Pestana, N. Brandis, S. Keten

ACS Macro Letters, 3 (1), 64-69


Persistence length and stochastic fragmentation of supramolecular nanotubes under mechanical force

L. Ruiz Pestana, P. VonAchen, T.D. Lazzara, T. Xu, S. Keten

Nanotechnology, 24 (19), 195103


Processable cyclic peptide nanotubes with tunable interiors

R. Hourani, C. Zhang, R. Van Der Weegen, L. Ruiz Pestana, C. Li, S. Keten, B.A. Helms, T. Xu

Journal of the American Chemical Society, 133 (39), 15296-15299

Atomistic modeling and mechanics of self-assembled organic nanotubes

L. Ruiz Pestana, S. Keten

International Journal of Applied Mechanics, 3 (04), 667-684



Mechano-chemical coupling in nanoporous networks

Nanoporous engineering materials ranging from battery electrodes to concrete are subjected during service to a variety of stress-inducing reactions. The mechanical forces generated by these chemical reactions occurring at nanointerfaces change the structure and interconnectivity of the nanoporous network, which in turn affect the pathways, kinetics, and rates of the reactions taking place. This feedback between chemistry and mechanics leads to complex non-linear evolution whose understanding is critical to improving the performance of these materials.


Our research focuses on elucidating how the network architecture and the properties of the constituent materials can be tailored to control mechano-chemical coupling, and therefore the emerging response of the nanoporous material. Our ultimate aim is to enable transformative breakthroughs in the development of zero-expansion electrodes for ultra-long-lived batteries, or concrete resistant to deleterious expansive reactions.

Aging of disordered nanoporous structural materials

Understanding the multiscale mechanisms of aging in concrete is critical for developing sustainable and resilient infrastructure with improved life expectancy. The degradation of its mechanical properties and loss of performance over time results, at a fundamental level, from aqueous chemical reactions that lead to variations in nanointerfacial hydration and changes in the surface chemistry and morphology of the nanopores. These nanoscale aging mechanisms are in turn regulated by the flow characteristics and mechanical behavior of mesoscale regions of the evolving nanoporous network.


Our research focuses on characterizing the main pathways and kinetics of deleterious nanointerfacial reactions under realistic non-equilibrium service conditions. Then, incorporating that microscopic information in reduced-order models that allow studying the microstructural evolution and chemical kinetics of realistic morphologies at length and time scales relevant to infrastructure systems.




Assistant Professor (2019-present)
Civil, Architectural, and Environmental Engineering
University of Miami

Postdoctoral Fellow (2015-2019)

Chemical Sciences Division, Lawrence Berkeley National Laboratory

Pitzer Center for Theoretical Chemistry, University of California Berkeley

Adv: Teresa Head-Gordon

Ph.D. (2015)

Theoretical and Applied Mechanics, Northwestern University

Adv: Sinan Keten

Ingeniero de Caminos, Canales, y Puertos (2009)

Universidad de Cantabria, Santander, Spain

Open positions



Several fully funded Ph.D. positions are available at the CompNano Lab. We are looking for highly motivated students passionate about understanding the fundamental molecular mechanisms that govern the performance of advanced infrastructure and energy materials. Enthusiastic, hard-working students with any academic background are encouraged to apply. Experience in scientific computing, molecular simulation, or computational mechanics is a plus but not required. Full financial support for tuition and stipend will be provided.

For more information about admissions requirements for the College of Engineering at the University of Miami:


Get in touch

Contact us regarding our published work, course offerings, open positions or any other inquiries.

McArthur Engineering Building
1251 Memorial Dr., University of Miami,
Coral Gables, Florida 33146

(321) 945 5225

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