Energy-conserving dissipative particle dynamics with temperature-dependent properties

Li, Zhen; Tang, Yuhang; Lei, Huan Yao; Caswell, Bruce; Karniadakis, George Em

doi:10.1016/j.jcp.2014.02.003

Cited by 80 publications

(82 citation statements)

References 33 publications

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“…For the nanoscale simulations using DPD, these oscillations are realistic. However, as the DPD particles get larger in size (the case of mesoscale simulations), these oscillations close to the wall extend over larger regions than those corresponding to physical layering zones as discussed in [41][42][43]. There are several methods that have been developed in order to limit such oscillations [41][42][43].…”

Section: Particle Localizationmentioning

confidence: 99%

“…An example of implementing these methods is discussed in [43]. Li et al [43] in order to capture the correct temperature-dependence of a fluid, developed an energy-conserving dissipative particle dynamics (eDPD) model by expressing the weighting terms of the dissipative force and the random force as functions of temperature.…”

Section: Particle Localizationmentioning

confidence: 99%

“…Li et al [43] in order to capture the correct temperature-dependence of a fluid, developed an energy-conserving dissipative particle dynamics (eDPD) model by expressing the weighting terms of the dissipative force and the random force as functions of temperature. They found that for nonisothermal fluid systems, the present model can predict the diffusivity and viscosity consistent with available experimental data of liquid water at various temperatures.…”

Section: Particle Localizationmentioning

confidence: 99%

See 2 more Smart Citations

Particle Based Simulation of Fluid Flow in Periodically Grooved Channels

Kasiteropoulou¹,

Karakasidis²,

Liakopoulos³

2016

Proceedings of the VII European Congress on Computational Methods in Applied Sciences and Engineering (ECCOMAS Congress 2016)

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Section: Particle Localizationmentioning

confidence: 99%

Section: Particle Localizationmentioning

confidence: 99%

Section: Particle Localizationmentioning

confidence: 99%

See 1 more Smart Citation

Particle Based Simulation of Fluid Flow in Periodically Grooved Channels

Kasiteropoulou¹,

Karakasidis²,

Liakopoulos³

2016

Proceedings of the VII European Congress on Computational Methods in Applied Sciences and Engineering (ECCOMAS Congress 2016)

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“…The classic DPD method was designed for simulating isothermal hydrodynamics, which is not valid for non-isothermal processes because of the violation of energy conservation 12 . To conserve the energy of the system, an extension of DPD was developed by including the mesoscopic energy equation 12,13 . The energyconserving DPD model is known in the literature as eDPD, and it has been demonstrated that eDPD conserves the energy of fluid systems in simulations and can capture the correct temperature-dependent properties of fluids 13 .…”

mentioning

confidence: 99%

“…To conserve the energy of the system, an extension of DPD was developed by including the mesoscopic energy equation 12,13 . The energyconserving DPD model is known in the literature as eDPD, and it has been demonstrated that eDPD conserves the energy of fluid systems in simulations and can capture the correct temperature-dependent properties of fluids 13 . In this paper, we extend the eDPD framework to modeling the temperature sensitivity of TRP (for details on the eDPD formulations, see ESI † ).…”

mentioning

confidence: 99%

Mesoscale modeling of phase transition dynamics of thermoresponsive polymers

Tang

et al. 2015

Chem. Commun.

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We present a non-isothermal mesoscopic model for investigation of the phase transition dynamics of thermoresponsive polymers. Since this model conserves energy in the simulations, it is able to correctly capture not only the transient behavior of polymer precipitation from solvent, but also the energy variation associated with the phase transition process. Simulations provide dynamic details of the thermally induced phase transition and confirm two different mechanisms dominating the phase transition dynamics. A shift of endothermic peak with concentration is observed and the underlying mechanism is explored.Thermoresponsive polymers (TRPs) have attracted increasing attention in the last two decades because of their great potential applications in various chemical and biological systems 1,2 , i.e., controlled drug delivery, smart materials, bioseparations and filtration. Most applications of TRP have relied on a drastic and discontinuous change of their solubility in given solvents with temperature 1,3 . In particular, the temperature-composition diagram of TRP involves a miscibility gap. Depending on the miscibility gap if it appears at low or high temperatures, the critical temperature T c is known as the lower critical solution temperature (LCST) or the upper critical solution temperature (UCST), respectively. LCSTtype TRPs are hydrophilic and highly mixed with the surrounding solvent at low temperatures, but become hydrophobic and precipitate from the solvent above the critical phase transition temperature, while UCST-type TRPs exhibit the opposite behavior 2 . The underlying mechanism of this solubility transition with temperature is related to the role of hydrogen bonds 4 . For LCST-type TRP at low temperature T < T c , hydrogen bonds are generated between solvent and polymer molecules. Therefore, the polymers show hydrophilic properties and can be easily dissolved into the solvent. However, when the temperature is increased above the critical temperature T > T c , those solvent-polymer hydrogen bonds are disturbed and polymer-polymer hydrogen bonds dominate the dynamics, which makes the polymer become hydrophobic and precipitate from the solvent.In practical applications of TRP, temperature-sensitive microgels/micelles are often used for the functional element 5 . The major building block for these temperature-sensitive microgels is TRP. Among them, poly(N-Isopropylacrylamide) a Division of Applied Mathematics, Brown University, Providence, RI 02912, USA. E-mail: george karniadakis@brown.edu. † Electronic supplementary information (ESI) available: Equations, simulation parameters and additional data.(PNIPAM) is the most investigated material and was extensively used for the construction of temperature-sensitive microgels. Specifically, PNIPAM has a LCST around 32 • C between room and body temperatures, which makes it a prominent candidate in biomedical applications 2 . As a matter of fact, the applications of TRP highly depend on the evolution of the microstructure of microgels in the phase transition pro...

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Networked Nanogels from Self‐Assembly of End‐Functionalized Polymers at the Vapor/Liquid Interface: Molecular Dynamics Simulations

Xiang

Zhu

Zhou

et al. 2018

Macro Theory & Simulations

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Polymers confined at a vapor/liquid interface are particularly interesting and important as the immiscibility degree of polymers in the vapor phase is typically much less than in the liquid phase. With the help of molecular dynamics simulations, the self‐assembled monolayers of end‐functionalized polymers at the vapor/liquid interface are analyzed as a function of surface coverage, end‐attraction strength, and simulation temperature. Typical self‐assembled structures of end‐functionalized polymers such as rod‐like, branch‐like aggregates and scaffold‐like network gels have been successfully observed. Moreover, large end‐attraction interactions result into more ordered and stable networked gel configuration by providing enough scaffold crossing points in the networked framework. However, high temperature increases the diffusion coefficient of the polymers, meanwhile destroys networked structure. The potential of mean force demonstrates that the van der Waals interactions between polymer chains generate the aggregation of polymer backbones with side‐to‐side pattern, while the end‐group interactions lead to the aggregation of end‐groups of the polymers with end‐to‐end pattern. However, the end‐group interactions majorly mediate the formation of networked gels at the vapor/liquid interface. Our studies provide a deeper understanding of the formation of networked gels at vapor/liquid interface, and they can also guide the robust target‐specified design of nanostructured network materials.

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Energy-conserving dissipative particle dynamics with temperature-dependent properties

Cited by 80 publications

References 33 publications

Particle Based Simulation of Fluid Flow in Periodically Grooved Channels

Particle Based Simulation of Fluid Flow in Periodically Grooved Channels

Mesoscale modeling of phase transition dynamics of thermoresponsive polymers

Networked Nanogels from Self‐Assembly of End‐Functionalized Polymers at the Vapor/Liquid Interface: Molecular Dynamics Simulations

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