bridges different scales in chemical engineering, from to . It allows us to simulate complex systems by combining detailed atomic-level descriptions with efficient large-scale representations.
simplifies molecular systems, enabling simulations of larger systems and longer timescales. Techniques like and help create accurate coarse-grained models that capture essential features of the original system.
Multiscale Modeling Principles and Techniques
Principles of multiscale modeling
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Multiscale modeling bridges different length and time scales
Quantum mechanics describes electronic structure and chemical reactions at the atomic level (angstroms and femtoseconds)
simulates the motion of atoms and molecules over short time scales (nanometers and nanoseconds)
provide coarse-grained representations of molecular systems, reducing complexity while preserving essential features (micrometers and microseconds)
Continuum models capture macroscopic behavior using partial differential equations (millimeters and seconds)
of models across scales
Information is passed between models at different scales in a sequential manner
Lower-scale models (quantum mechanics) inform parameters for higher-scale models ()
Enables efficient simulation of multiscale phenomena by leveraging the strengths of each modeling approach
of models across scales
Models at different scales are solved simultaneously and exchange information during the simulation
Coupling is achieved through boundary conditions that ensure consistency between the scales
Allows for dynamic feedback between scales, capturing complex interactions and emergent behavior
Coarse-graining for complex systems
Coarse-graining reduces the degrees of freedom in a molecular system
Groups of atoms are represented by single interaction sites, simplifying the system
Reduces computational cost while retaining essential features relevant to the phenomena of interest
Enables simulation of larger systems and longer time scales compared to atomistic models
methods
Iterative Boltzmann Inversion (IBI)
Derives effective potentials for coarse-grained interactions
Iteratively adjusts potentials to reproduce radial distribution functions from atomistic simulations
Ensures that the coarse-grained model captures the structural properties of the original system
Force Matching (FM)
Minimizes the difference between forces in the atomistic and coarse-grained models
Determines coarse-grained potentials that best reproduce the forces acting on the interaction sites
Provides a systematic way to parameterize coarse-grained models based on atomistic data
widely used for biomolecular systems (lipids, proteins)
Maps four heavy atoms to one coarse-grained bead, reducing the number of particles
Parameterized to reproduce thermodynamic properties such as partitioning free energies