Data-driven coarse-grained modeling of non-equilibrium systems

Wang, Shu; Ma, Zewei; Pan, Wenxiao

doi:10.1039/d1sm00413a

Cited by 6 publications

(7 citation statements)

References 36 publications

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“…Furthermore, one can show in equilibrium that this 2FDT is a direct consequence of the first fluctuation-dissipation theorem, which connects equilibrium time-correlation functions with the time-dependent dissipative response to a small perturbation [11][12][13]. Using the above relations, many coarse-graining techniques have been suggested which explicitly incorporate equilibrium non-Markovian dynamics into the equations of motion for the mesoscopic CG model [14][15][16][17][18][19][20].…”

Section: Introductionmentioning

confidence: 98%

Non-Markovian systems out of equilibrium: exact results for two routes of coarse graining

Jung

2022

J. Phys.: Condens. Matter

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Generalized Langevin equations (GLEs) can be systematically derived via dimensional reduction from high-dimensional microscopic systems. For linear models the derivation can either be based on projection operator techniques such as the Mori-Zwanzig (MZ) formalism or by “integrating out” the bath degrees of freedom. Based on exact analytical results we show that both routes can lead to fundamentally diﬀerent GLEs and that the origin of these diﬀerences is based inherently on the non-equilibrium nature of the microscopic stochastic model. The most important conceptional diﬀerence between the two routes is that the MZ result intrinsically fulﬁlls the generalized second ﬂuctuation-dissipation theorem while the integration result can lead to its violation. We supplement our theoretical ﬁndings with numerical and simulation results for two popular non-equilibrium systems: Time-delayed feedback control and the active Ornstein-Uhlenbeck process.

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Section: Introductionmentioning

confidence: 98%

Non-Markovian systems out of equilibrium: exact results for two routes of coarse graining

Jung

2022

J. Phys.: Condens. Matter

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“…The ability to map this non-equilibrium system onto a GLE that satisfies the generalized 2FDT enables the use of many recently developed coarse-grained methods which rely on its fulfillment. 61,99,100…”

Section: Discussion and Outlookmentioning

confidence: 99%

Force renormalization for probes immersed in an active bath

Shea,

Jung,

Schmid

2024

Soft Matter

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“…In addition to effective (pair) potentials known from structural coarse-graining [5] the GLE features memory kernels and fluctuating forces to model the frictional interactions and thermal fluctuations in the system. For equilibrium systems, a manifold of different dynamic coarse-graining techniques has been suggested which can be used to systematically derive such GLEs [9][10][11][12][13][14][15][16][17][18][19][20][21][22][23][24], showing the importance and actuality of the topic. The applicability of these methods to nonequilibrium systems is, however, under strong debate.…”

Section: Introductionmentioning

confidence: 99%

Mobility, response and transport in non-equilibrium coarse-grained models

Jung

2024

J. Phys. A: Math. Theor.

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We investigate two diﬀerent types of non-Markovian coarse-grained models extracted from a linear, non-equilibrium microscopic system, featuring a tagged particle coupled to underdamped oscillators. The ﬁrst model is obtained by analytically “integrating out” the oscillators and the second is based on a derivation using projection operator techniques. We observe that these two models behave very diﬀerently when the tagged particle is exposed to external harmonic potentials or pulling forces. Most importantly, we ﬁnd that the analytic model has a well deﬁned friction kernel and can be used to extract work, consistent with the microscopic system, while the projection model corresponds to an eﬀective equilibrium model, which cannot be used to extract work. We apply the analysis to two popular non-equilibrium systems, time-delay feedback control and the active Ornstein-Uhlenbeck process. Finally, we highlight that our study could have important consequences for dynamic coarse-graining of non-equilibrium systems going far beyond the linear systems investigated in this manuscript.

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Data-driven coarse-grained modeling of non-equilibrium systems

Abstract: Modeling a high-dimensional Hamiltonian system in reduced dimensions with respect to coarse-grained (CG) variables can greatly reduce computational cost and enable efficient bottom-up prediction of main features of the system...

Cited by 6 publications

References 36 publications

Non-Markovian systems out of equilibrium: exact results for two routes of coarse graining

Non-Markovian systems out of equilibrium: exact results for two routes of coarse graining

Force renormalization for probes immersed in an active bath

Mobility, response and transport in non-equilibrium coarse-grained models

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