Lecture

Molecular Dynamics: Cement Materials Simulation

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Description

This lecture covers the application of Molecular Dynamics (MD) simulations to study cement materials, focusing on the structure, interactions, and transport properties. It explains the MD algorithm, input files for simulations, force fields, and simulation control parameters. The Verlet algorithm for energy conservation and data analysis techniques for density and position probabilities are also discussed. Additionally, it explores the diffusion process in plaster paste and mortar. Recommended resources for further learning in molecular simulations are provided, concluding with a summary of the key concepts presented.

In MOOC

Sorption and transport in cementitious materials

In the MOOC: “Cement chemistry and sustainable cementitious materials”; you learned how to create more sustainable cementitious materials. But concrete is not an inert rock. It is a dynamic porous material, which can exchange water, gas and ions with its environment. Through physical and chemical interactions, these exchanges can have dramatic consequences: cracks due to shrinkage, reinforcement bars corrosion, spalling, … For a true sustainability, the durability of cementitious materials should not be f

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Related concepts (32)

Molecular dynamics

Molecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system. In the most common version, the trajectories of atoms and molecules are determined by numerically solving Newton's equations of motion for a system of interacting particles, where forces between the particles and their potential energies are often calculated using interatomic potentials or molecular mechanical force fields.

Simulation

A simulation is the imitation of the operation of a real-world process or system over time. Simulations require the use of models; the model represents the key characteristics or behaviors of the selected system or process, whereas the simulation represents the evolution of the model over time. Often, computers are used to execute the simulation. Simulation is used in many contexts, such as simulation of technology for performance tuning or optimizing, safety engineering, testing, training, education, and video games.

Cement

A cement is a binder, a chemical substance used for construction that sets, hardens, and adheres to other materials to bind them together. Cement is seldom used on its own, but rather to bind sand and gravel (aggregate) together. Cement mixed with fine aggregate produces mortar for masonry, or with sand and gravel, produces concrete. Concrete is the most widely used material in existence and is behind only water as the planet's most-consumed resource.

Force field (chemistry)

In the context of chemistry and molecular modelling, a force field is a computational method that is used to estimate the forces between atoms within molecules and also between molecules. More precisely, the force field refers to the functional form and parameter sets used to calculate the potential energy of a system of atoms or coarse-grained particles in molecular mechanics, molecular dynamics, or Monte Carlo simulations. The parameters for a chosen energy function may be derived from experiments in physics and chemistry, calculations in quantum mechanics, or both.

Molecular modelling

Molecular modelling encompasses all methods, theoretical and computational, used to model or mimic the behaviour of molecules. The methods are used in the fields of computational chemistry, drug design, computational biology and materials science to study molecular systems ranging from small chemical systems to large biological molecules and material assemblies. The simplest calculations can be performed by hand, but inevitably computers are required to perform molecular modelling of any reasonably sized system.

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