Bottom-up coarse-graining: Principles and perspectives
Large-scale computational molecular models provide scientists a means to investigate the
effect of microscopic details on emergent mesoscopic behavior. Elucidating the relationship …
effect of microscopic details on emergent mesoscopic behavior. Elucidating the relationship …
Dissipative particle dynamics simulations in colloid and Interface science: A review
KP Santo, AV Neimark - Advances in colloid and interface science, 2021 - Elsevier
Dissipative particle dynamics (DPD) is one of the most efficient mesoscale coarse-grained
methodologies for modeling soft matter systems. Here, we comprehensively review the …
methodologies for modeling soft matter systems. Here, we comprehensively review the …
Perspective: Dissipative particle dynamics
Dissipative particle dynamics (DPD) belongs to a class of models and computational
algorithms developed to address mesoscale problems in complex fluids and soft matter in …
algorithms developed to address mesoscale problems in complex fluids and soft matter in …
Chemically specific coarse‐graining of polymers: Methods and prospects
S Dhamankar, MA Webb - Journal of Polymer Science, 2021 - Wiley Online Library
Coarse‐grained (CG) modeling is an invaluable tool for the study of polymers and other soft
matter systems due to the span of spatiotemporal scales that typify their physics and …
matter systems due to the span of spatiotemporal scales that typify their physics and …
[HTML][HTML] Incorporation of memory effects in coarse-grained modeling via the Mori-Zwanzig formalism
The Mori-Zwanzig formalism for coarse-graining a complex dynamical system typically
introduces memory effects. The Markovian assumption of delta-correlated fluctuating forces …
introduces memory effects. The Markovian assumption of delta-correlated fluctuating forces …
Theoretical tools for understanding the climate crisis from Hasselmann's programme and beyond
V Lucarini, MD Chekroun - Nature Reviews Physics, 2023 - nature.com
Klaus Hasselmann's revolutionary intuition in climate science was to use the stochasticity
associated with fast weather processes to probe the slow dynamics of the climate system …
associated with fast weather processes to probe the slow dynamics of the climate system …
Understanding dynamics in coarse-grained models. I. Universal excess entropy scaling relationship
Coarse-grained (CG) models facilitate an efficient exploration of complex systems by
reducing the unnecessary degrees of freedom of the fine-grained (FG) system while …
reducing the unnecessary degrees of freedom of the fine-grained (FG) system while …
[HTML][HTML] Computing the non-Markovian coarse-grained interactions derived from the Mori–Zwanzig formalism in molecular systems: Application to polymer melts
Memory effects are often introduced during coarse-graining of a complex dynamical system.
In particular, a generalized Langevin equation (GLE) for the coarse-grained (CG) system …
In particular, a generalized Langevin equation (GLE) for the coarse-grained (CG) system …
Recent progress towards chemically-specific coarse-grained simulation models with consistent dynamical properties
JF Rudzinski - Computation, 2019 - mdpi.com
Coarse-grained (CG) models can provide computationally efficient and conceptually simple
characterizations of soft matter systems. While generic models probe the underlying physics …
characterizations of soft matter systems. While generic models probe the underlying physics …
Construction of dissipative particle dynamics models for complex fluids via the Mori–Zwanzig formulation
We present a bottom-up coarse-graining procedure to construct mesoscopic force fields
directly from microscopic dynamics. By grouping many bonded atoms in the molecular …
directly from microscopic dynamics. By grouping many bonded atoms in the molecular …