Is Molecular Dynamics the Future of Nanoengineering of Construction Materials?

Right, today we’re talking about something a bit different. As you know, I’m deeply into simulations of systems of biological relevance. But life took a long and winding detour, leading me to Quantistry. And you also know how thrilled I am about that. Here at Quantistry, we’re still knee-deep in quantum chemistry, molecular dynamics, and computational techniques, but our primary focus is on materials. Our customers are all about electrodes, polymers, alloys, you name it. These were areas I had once sidestepped during my studies and academic research because they didn’t quite catch my scientific fancy. Well, it turns out I was wrong. There’s something profoundly fascinating about how chemistry and physics literally move the world of materials around us. Gradually, I found myself wrapped up in things I’d never imagined before: electrolyte decomposition, Young’s modulus, phonons… And now, searching for inspiration for another story here on From Atoms To Words, I stumbled upon a recent review by Lau and team: molecular dynamics for the nanoengineering of construction materials. Hard to believe that such an atomistic tool like molecular dynamics could actually help improve our bridges. But it does. How? Well, let’s find out together.

Models of polymer nanocomposites | Credit

What’s nanoengineering?

Imagine a world where we engineer materials so tiny they’re measured in nanometers—that’s a billionth of a meter. We’re not just talking small; we’re talking nano, 10-9.

How small is that?

Consider this: a strand of human hair is about 80,000 to 100,000 nanometers wide. Now, compare that to the stuff nanoengineers play with, the size of DNA strands, for instance, which are under three nanometers in diameter. It’s the same ratio of a skyscraper to a tiny garden gnome (which is kind of what nano actually means—funny, huh?).

So what’s nanoengineering? More than just a trendy buzzword, nanoengineering is the avant-garde field of engineering focused on the fabrication, design, and manipulation of materials from the atomic level up.

While nanoengineering roots can be traced back to ancient technologies, like Rome’s Lycurgus Cup and the vibrant colors of stained glass in medieval European cathedrals, it truly began to take shape in the 20th century with the development of the scanning tunneling microscope and the discovery of the carbon nanotube.

This nanoscopic playground is where the magic happens: carbon nanotubes boast incredible strength and conductivity; nanocomposites come to life, enhancing materials to potentially lighten our cars, strengthen windmill blades, and make medical implants more durable. And let’s not overlook quantum dots—those tiny particles that are transforming the color quality of your TV as we speak.

So, here comes the question: What does nanoengineering have to do with construction materials? Are we heading towards a future where we live in homes built for ants? Bear with me as we explore further.

Is Molecular Dynamics the Future of Nanoengineering of Construction Materials? | From Atoms To Words | Arturo Robertazzi
The Lycurgus Cup, a 4th-century Roman glass cage cup made of dichroic glass. It displays different colors depending on the direction of light. This unique effect is achieved through tiny nanoparticles of gold and silver embedded in the glass | Credit

Nanoengineering for construction materials

As the pendulum of society swings towards sustainability, we find ourselves in a relentless pursuit of materials that don’t throw in the towel when faced with the harsh realities of environmental wear and tear. It’s a tall order, considering that historically, many construction materials boast impressive short-term performances but eventually crumble under the natural conditions they were supposedly designed to withstand.

We are talking about long-term processes over months and years, concerning structures that span meters to kilometers. Yet, the origin of all material deformations lies at the atomistic scale.

One molecule decomposes, a hydrogen bond network is disrupted, a metal is replaced, a polymer chain breaks, and surely with time, these seemingly harmless effects propagate to the macroscopic—effects so subtle that they are often missed by traditional monitoring techniques, including experimental detection and continuum theory.

And that’s where our nanoengineering enters the stage.

This isn’t just a minor update. Over recent decades, breakthroughs in nanoengineering have equipped us with the tools to explore the complexities of material systems at the nanoscale. Here, we get up close and personal with the atomistic origins of material behavior. This nanoscopic vantage point heralds a new era for construction materials, promising structures that are not only more robust and resilient but also ingeniously tailored with unique, sustainable features.

The linchpin in nanoengineering? Advanced simulation techniques that include quantum chemistry, molecular dynamics, and coarse-grained simulations. On From Atoms To Words, we’ve already explored a variety of successful applications of these computational methods, including:

Beyond merely enhancing material properties, the application of simulations in nanoengineering offers valuable insights that could inspire structural designs, extending the reach of engineering into previously uncharted territories. Skeptical?

Well, as Lau and team point out in their review article, there’s been a significant uptick in research applying molecular dynamics simulations to understand, optimize, and enhance construction materials. This surge reflects a deeper need to decode the nanoscopic physical and chemical processes that are key to elevating the macroscopic performance of construction materials.

But what can molecular dynamics simulations and other computational methodologies really offer the macroscopic world of construction materials?

Is Molecular Dynamics the Future of Nanoengineering of Construction Materials? | From Atoms To Words | Arturo Robertazzi
Impact tests of multilayer graphene-polymer nanocomposites. Molecular dynamics | Credit

Molecular dynamics for nanoengineering of Construction Materials

The grand entrance of molecular dynamics simulations into the nanoengineering marks a significant leap forward for construction materials, enhancing our ability to rationalize and improve their behavior.

But how? Through what I often call the computational microscope (hat tip to Lee, 2009), a microscopic lens that lets us zoom in on the building blocks of chemical and physical systems, including construction materials.

As we have seen in previous stories, simulations have been foundational across various scientific fields, from DNA to proteins and materials. Now, by simulating the trajectories of atoms under various conditions, molecular dynamics, provides invaluable insights into the time evolution of material nanostructures

But hold your horses; the road isn’t without bumps. 

In recent years, research articles involving molecular dynamics simulations of construction materials have grown significantly in number. The growth reflects an emerging need to understand microscopic physical and chemical processes, which are fundamental to further improve the macroscopic performance of construction materials.

D. Lau 2018

For the regulars here, you know that the reliability of a molecular dynamics simulation is only as good as the forcefield it relies on.

What are these forcefields?

So, imagine molecular dynamics as a high-resolution movie of the microscopic world. Now, this movie would require a script, and that’s precisely what a forcefield provides. It dictates how each atom—be it carbon, oxygen, or any other—should act, allowing you to explore the complex dynamics of molecules from proteins to polymers with precision and atomistic detail. 

Now, with simulations employing reactive forcefields, like ReaxFF, we can explore a range of physical and chemical processes, such as bond formation and breaking—crucial for understanding how materials react to environmental stresses. These computational experiments bridge the gap left by classical continuum mechanics, providing a fresh, bottom-up perspective on material behavior.

Alright, enough with the chatter. Craving some real computational juice? Buckle up, as we’re about to dive into some concrete (pun intended) examples.

Model of calcium silicate hydrate (C-S-H) with C/S=2.06 | Credit

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Nanoengineering of Construction Materials: Insights from Simulations

From cements to bio-inspired designs, which computational methods are being deployed? For what purposes? And what insights do they yield? Let’s dive deeper into the world of molecular dynamics in construction materials. Stay with me! It gets technical.

▸ Cement Materials

Cement material is a critical component of concrete and serves as the binding phase that holds the composite together. It comprises four major minerals—tricalcium silicate, dicalcium silicate, tricalcium aluminate, and tetracalcium aluminoferrite—which react with water to form hydration products essential for the material’s setting and hardening processes. The mechanical properties of concrete largely depend on the quality and composition of this cement matrix, making it a focal point for enhancing the strength, durability, and sustainability through nanoengineering approaches.

  • Methods Employed: DFT and molecular dynamics simulations | COMPASS, ClayFF, ReaxFF, COMPASS, UFF and Dreiding force fields.
  • Purpose: To analyze the mechanical and chemical properties of primary cement minerals to enhance strength, durability, and hydration processes.
  • Insights Gained: Enhanced understanding of cement’s nanoscale behavior, leading to the development of sustainable and high-performance materials with optimized formulations and hydration processes.
▸ Calcium-Silicate-Hydrate:

Calcium-silicate-hydrate (C-S-H) is the predominant component of hardened hydrated cement paste, making up over 50% of its volume and providing the essential cohesive force needed for cement’s strength and durability.

  • Methods Employed: Molecular dynamics and coarse-grained simulations | COMPASS, ClayFF, CSH-FF, ReaxFF, INTERFACE forcefields.
  • Purpose: To develop atomistic and coarse-grained models of C-S-H, to rationalize and optimize deformation, cracking, and mechanical behaviors.
  • Insights Gained: Clarification of C-S-H’s crucial role in cement strength and durability, including the impact of water on material properties and the significance of inorganic-biomolecular interfaces.
Is Molecular Dynamics the Future of Nanoengineering of Construction Materials? | From Atoms To Words | Arturo Robertazzi
Cement hydration. Hybrid simulation scheme of Grand Canonical Monte Carlo and Molecular Dynamics methods | Credit

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▸ Fiber Reinforced Polymer Composites:

These composites are advanced materials used to reinforce or rehabilitate construction materials like concrete and wood. They offer high strength, stiffness, and resistance to environmental degradation, improving the longevity and performance of structural components due to their lightweight, non-corrosive properties, and adaptability to various designs and requirements.

  • Methods Employed: Molecular dynamics and multiscale modeling | CVFF and PCFF forcefields.
  • Purpose: To model the atomic structures of fiber reinforced polymer composites components, analyzing mechanical performance and environmental durability. A key goal is to investigate the role of the chemical and physical processes at the fiber-matrix interfaces that contribute to load-bearing and structural integrity.
  • Insights Gained: Enhanced understanding of the fiber-matrix interface, highlighting how changes in the polymer matrix affect bonding and performance. Identification of critical durability factors, including interfacial debonding and matrix cracking. Rationalization of the impact of environmental factors on durability.
▸ Bio-inspired Design:

Bio-inspired design leverages structures, materials, and functions from nature to solve engineering challenges and innovate in the creation of new materials and construction methods. This approach is instrumental in developing materials with enhanced properties such as strength, toughness, and adaptability, and in devising cost-effective, efficient construction techniques suitable for harsh or environmentally sensitive settings.

  • Methods Employed: DFT, molecular dynamics, and coarse-grained simulations | CHARMM and Martini forcefields.
  • Purpose: To create construction materials and techniques inspired by the complex structures of natural materials, incorporating biomimicry into the design process.
  • Insights Gained: Facilitation of innovative material and construction methods with special functions such as hydrophobic surfaces and enhanced toughness, inspired by nature’s structural optimization strategies. Detailed elucidation of chitin and chitosan’s hierarchical structures and their interactions with proteins, pivotal for developing stronger materials like carbon nanotube reinforced concrete. Unveiling the role of van der Waals and hydrogen bond interactions in lignin’s adsorption to cellulose, influencing wood’s strength and bamboo’s stiffness.

So, these are just a handful of the cool things you can do with molecular dynamics and simulations in general for the nanoengineering of construction materials. If you’re itching to dive deeper, you might want to check out Lau’s review article for a treasure trove of applications. But even from our brief roundup, I hope it’s clear that the computational microscope can provide significant insights into the nanoscale mechanisms that shape construction material behavior.

The final goal? To spark innovations in materials and construction methods that are not only groundbreaking but also eco-friendly.

Is Molecular Dynamics the Future of Nanoengineering of Construction Materials? | From Atoms To Words | Arturo Robertazzi
Molecular dynamics simulations of a chitosan chain assembling with a carbon nanotube | Credit

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A final personal touch

Today, we’ve taken another deep dive into a somewhat unusual topic. But I truly believe it’s essential we broaden our horizons and explore together the world of nanoengineering and construction materials, discovering how simulations—particularly molecular dynamics—are shaping the future of our bridges, houses, roads, and more.

As Lau and team point out in their review article, the last decade has seen incredible advancements. But let’s keep our view balanced.

We’re not at a point where you can just throw a material into a computer and expect a better version to pop out (are we?). There’s much road yet to travel, and the journey from here is anything but a tranquil path through the hills—it’s riddled with challenging turns and perilous corners.

The complex nature of construction materials—boasting myriad physical and chemical components, extensive time scales, and sizes that seem infinitely large compared to atoms—poses a formidable challenge for nanoengineering and simulations. These simulations must not only capture the essence of these materials but also decode their interactions and reactions—a task that requires deeper experimental insights, enhanced algorithms, and more accurate forcefields.

Yet, Lau remains optimistic. The progress has been substantial and consistent. So, are we on the cusp of a new era in engineering, one where blending molecular dynamics simulations with traditional finite element methods shifts paradigms?

We shall see. But this synergy promises a future where the materials that define our infrastructure are as robust and enduring as the computational innovations that designed them.

If you enjoyed this dive into the nanoengineering of construction materials and molecular dynamics, I’d love to hear your thoughts. Agree, disagree, or have a totally wild theory of your own? Let’s connect! Subscribe to my LinkedIn newsletter and let’s keep the conversation rolling.


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