Comparison of all atom and united atom models for thermal transport calculations of amorphous polyethylene

Wu, James; Mukherji, Debashish

doi:10.1016/j.commatsci.2022.111539

Cited by 6 publications

(4 citation statements)

References 36 publications

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“…Typically, κ increases with increasing T in disordered systems, which is because of increased localized vibrations [173,174]. This behavior has been weakly observed for pure water data; see the black dataset in Figure 13.…”

Section: Thermal Switching In Smart Responsive Polymersmentioning

confidence: 84%

“…[190] also highlighted different strategies to estimate the c cor to account for the missing degrees of freedom (DOF) within the united-atom and/or coarse-grained models [190]. A direct implication is that a certain percentage error in the κ calculations using the united-atom models comes from the missing DOFs [173].…”

Section: Classical Simulations and Comparing κ With The Experimental ...mentioning

confidence: 99%

See 1 more Smart Citation

Smart Polymers for Soft Materials: From Solution Processing to Organic Solids

Mukherji,

Kremer

2023

Polymers

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Polymeric materials are ubiquitous in our everyday life, where they find a broad range of uses—spanning across common household items to advanced materials for modern technologies. In the context of the latter, so called “smart polymers” have received a lot of attention. These systems are soluble in water below their lower critical solution temperature Tℓ and often exhibit counterintuitive solvation behavior in mixed solvents. A polymer is known as smart-responsive when a slight change in external stimuli can significantly change its structure, functionm and stability. The interplay of different interactions, especially hydrogen bonds, can also be used for the design of lightweight high-performance organic solids with tunable properties. Here, a general scheme for establishing a structure–property relationship is a challenge using the conventional simulation techniques and also in standard experiments. From the theoretical side, a broad range of all-atom, multiscale, generic, and analytical techniques have been developed linking monomer level interaction details with macroscopic material properties. In this review, we briefly summarize the recent developments in the field of smart polymers, together with complementary experiments. For this purpose, we will specifically discuss the following: (1) the solution processing of responsive polymers and (2) their use in organic solids, with a goal to provide a microscopic understanding that may be used as a guiding tool for future experiments and/or simulations regarding designing advanced functional materials.

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Section: Thermal Switching In Smart Responsive Polymersmentioning

confidence: 84%

Section: Classical Simulations and Comparing κ With The Experimental ...mentioning

confidence: 99%

Smart Polymers for Soft Materials: From Solution Processing to Organic Solids

Mukherji,

Kremer

2023

Polymers

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“…Even when the bulk κ of amorphous polymers is rather small, at the monomer level they have different pathways for energy transfer, i.e., between two bonded monomers and between a monomer and its non-bonded neighbors. The energy transfer rate between two bonded monomers is over 2 orders of magnitude faster than between the non-bonded monomers. − This behavior is expected because κ is directly related to the material stiffness . For example, a carbon–carbon (C–C) bond has an elastic modulus of ≃250 GPa, while the vdW and H-bonded systems have 1–5 GPa .…”

Section: Introductionmentioning

confidence: 99%

Thermal Conductivity of Bottle–Brush Polymers

Maurya,

Laschuetza,

Singh

et al. 2024

Langmuir

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Using molecular dynamics (MD) simulations of a generic model, we investigated heat propagation in bottle−brush polymers (BBP). An architecture is referred to as a BBP when a linear (backbone) polymer is grafted with the side chains of different length N s and grafting density ρ g , which control the bending stiffness of a backbone. Investigating κ-behavior in BBP is of particular interest due to two competing mechanics: increased backbone stiffness, via N s and ρ g , increases the thermal transport coefficient κ, while the presence of side chains provides additional pathways for heat leakage. We show how a delicate competition between these two effects controls κ. These results reveal that going from a weakly grafting (ρ g < 1) to a highly grafting (ρ g ≥ 1) regime, κ changes non-monotonically that is independent of N s . The effect of side chain mass on κ and heat flow in the BBP melts is also discussed.

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“…[1][2][3][4] as is common in many fields of computational science, see, e.g. [5][6][7]. Unfortunately, the testing is often limited to ground-state properties of unary crystals and several (dozens) binary compounds.…”

Section: Introductionmentioning

confidence: 99%

A critical comparative review of generalized gradient approximation: the ground state of Fe₃Al as a test case

Všianská,

Friák,

Šob

2023

Modelling Simul. Mater. Sci. Eng.

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Quantum-mechanical calculations have become an indispensable tool for computational materials science due to their unprecedented versatility and reliability. Focusing specifically on the Density Functional Theory (DFT), the reliability of its numerous implementations was tested and verified mostly for pure elements. An extensive testing of binaries, ternaries and more-component phases is still rather rare due to a vast configurational space that is nearly infinite already for binaries. Importantly, there are well known cases of theoretical predictions contradicting experiments. In this paper, we analyze the failure of theory to reproduce correctly the ground state of the Fe3Al intermetallic compound. Namely, most exchange-correlation (xc) energies within the generalized gradient approximation (GGA) predict this material in the L12 structure instead of the experimentally found D03 structure. We test the performance of 36 combinations of 6 different GGA parametrizations and 6 different Fe and Al potentials. These combinations are evaluated employing a multi-dimensional multi-criteria descriptor { Δ E , a, { μ F e }, {C ij }} consisting of fundamental thermodynamic properties (energy difference Δ E between the D03 and L12 structures), a structural aspect (lattice parameter a), electronic-structure related magnetic properties (local magnetic moments of Fe atoms { μ F e }) and elastic properties (a complete set of second-order elastic constants {C ij }). Considering the thermodynamic stability as the most critical aspect, we identify the Perdew–Wang (1991) GGA xc-functional parametrization as the optimum for describing the electronic structure of the Fe3Al compound.

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Comparison of all atom and united atom models for thermal transport calculations of amorphous polyethylene

Cited by 6 publications

References 36 publications

Smart Polymers for Soft Materials: From Solution Processing to Organic Solids

Smart Polymers for Soft Materials: From Solution Processing to Organic Solids

Thermal Conductivity of Bottle–Brush Polymers

A critical comparative review of generalized gradient approximation: the ground state of Fe₃Al as a test case

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Comparison of all atom and united atom models for thermal transport calculations of amorphous polyethylene

Cited by 6 publications

References 36 publications

Smart Polymers for Soft Materials: From Solution Processing to Organic Solids

Smart Polymers for Soft Materials: From Solution Processing to Organic Solids

Thermal Conductivity of Bottle–Brush Polymers

A critical comparative review of generalized gradient approximation: the ground state of Fe3Al as a test case

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Product

Resources

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A critical comparative review of generalized gradient approximation: the ground state of Fe₃Al as a test case