Thermodynamic descriptions of the Ag-X (X = S, As, Lu) systems

Shi, Chenying; Du, Yong; Hu, Biao; Yang, Bingchu; Pan, Yafei; Liu, Shuhong; Du, Qiang

doi:10.1016/j.calphad.2018.07.004

Cited by 11 publications

(7 citation statements)

References 42 publications

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“…Usually, the value of F(T) is the opposite of the crystallization rate, indicating that the order of crystallization rate of three samples is TPAE1 > TPAE3 > PA6 > TPAE2. [50][51][52] This result is consistent with the modified Avrami's analysis and t 1/2 . Meanwhile, the value of α of three samples slightly changes in the selected relative crystallinity range.…”

Section: Mo's Methodssupporting

confidence: 86%

Synthesis and nonisothermal crystallization kinetics of thermoplastic polyamide‐6 elastomers

Huang

Lan

Song

et al. 2018

J of Applied Polymer Sci

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Three kinds of thermoplastic polyamide‐6 elastomers (TPAEs) with varying polytetramethyleneglycol (PTMG) contents of 10, 20, and 30 wt % were prepared via a one‐pot polymerization synthetic route and named as TPAE1, TPAE2, and TPAE3, respectively. First, their structures were investigated by Fourier transform infrared spectroscopy, proton nuclear magnetic resonance spectroscopy, scanning electron microscope, and X‐ray diffraction. The obtained results confirmed that targeted TPAEs were successfully synthesized and the unit cell of crystallization in TPAEs with α form was confirmed. Subsequently, the thermal properties of prepared TPAEs were characterized by differential scanning calorimetry (DSC) and thermogravimetric analysis (TGA) measurements, respectively. DSC curves showed that melting points of synthesized TPAEs were in the range of 209.2–215.9 °C. Moreover, TGA results showed TPAEs possess good thermal stability and cannot be decomposed under 300 °C. Additionally, the modified Avrami's equation, Ozawa's theory, and Mo's method were employed to investigate the nonisothermal crystallization kinetics of prepared TPAEs. It is found that the Mo's method exhibited great advantages in treating the nonisothermal crystallization kinetics of prepared TPAEs. Meanwhile, the crystallization kinetics and halftime are influenced by the contents of PTMG and follows a nonlinear fashion in agreement with the trend inactivation energies calculated by the Kissinger method. © 2018 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2019, 136, 47388.

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Section: Mo's Methodssupporting

confidence: 86%

Synthesis and nonisothermal crystallization kinetics of thermoplastic polyamide‐6 elastomers

Huang

Lan

Song

et al. 2018

J of Applied Polymer Sci

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“…Finding adequate descriptions for such structural realizations is far beyond initially simplifying the sorting of a polypeptide into α-helical and β-like structures. [42][43][44][45][46] Using the predictions of DFT theory for the optical responses specific to the six considered structures, we suggest two linear combinations (one for Raman and another for the Infrared spectrum) where the weightings of the Raman and Infrared responses for a particular structural case would be kept the same for fitting the two spectral responses. We fit the experimental data with such linear combinations to extract the six weightings that best suit the experimental results.…”

Section: Please Do Not Adjust Marginsmentioning

confidence: 99%

From phage display to structure: an interplay of enthalpy and entropy in the binding of the LDHSLHS polypeptide to silica

Oliver

Michaelis

Heinz

et al. 2019

Phys. Chem. Chem. Phys.

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ARTICLE This journal isPolypeptide based biosilica composites show promise as next generation multi-functional nano-platforms for diagnostics and bio-catalytic applications. Following identification of a strong silica binder (LDHSLHS) by phage display, we conduct structural analysis of the polypeptide at the interface with amorphous silica nanoparticles in an aqueous environment. Our approach relies on modelling of Infrared and Raman spectral responses using predictions of molecular dynamics simulations and quantum studies of the normal modes for several potential structures. By simultaneously fitting both Infrared and Raman responses in the Amide spectral region, we show that the main structural conformer has a beta-like central region and helix-twisted terminals. Classical simulations, as conducted previously (Chem. Mater., 2014, 26, 5725), predict that association of the main structure with the interface is stimulated by electrostatic interactions though surface binding also requires spatially distributed sodium ions to compensate negatively charged acidic silanol groups. Accordingly, diffusion of sodium ions would contribute to a stochastic character of the peptides association with the surface. Consistent with the described dynamics at the interface, results from isothermal titration calorimetry (ITC) confirm significant enhancement of polypeptide binding to silica under higher concentrations of Na + . The results of this study suggest that the tertiary structure of a phage capsid protein plays a significant role in regulating the conformation of peptide LDHSLHS, increasing its binding to silica during the phage display process. The results presented here support design-led engineering of polypeptide-silica nanocomposites for bio-technological applications. . †Electronic supplementary information (ESI) available. It provides details on: a) details on MD simulations and extracted structural properties along trajectories b) details of DFT studies on the normal modes of imidazole ring of methyl terminated histidine under different protonation conditions; c) the details on the normal modes of the structural cases including relative contributions of carbonyls and carboxyl groups into the described normal modes; d) results of isothermal titration calorimetry.

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“…In Si, the k i % 3and h's are calculated as the "dressed" conductance according to Ref. 25. The values for TA or TO phonons represent a single TA or TO branch.…”

Section: A Coupling Between Bulk and Interfacial Transportsmentioning

confidence: 99%

“…[20][21][22][23][24] These observations motivated a recent study of Shi et al, where it was pointed out that the measurable temperatures of phonon modes at the interface are not their emitting temperatures but equivalent equilibrium temperatures. 25 They proposed a non-equilibrium Landauer approach that can increase the ITC significantly as compared to the original one. However, the work focused on the interface itself and did not consider any possible coupling between interfacial and bulk transports yet.…”

Section: Introductionmentioning

confidence: 99%

Role of phonon coupling and non-equilibrium near the interface to interfacial thermal resistance: The multi-temperature model and thermal circuit

Shi

Ruan

2019

Journal of Applied Physics

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Interfacial thermal transport between two semi-infinite leads has been widely assumed to be independent from bulk transport in the two leads. However, here we show that due to the mismatch of phonon modal interfacial conductance and modal thermal conductivity, thermal interfacial transport is affected by the bulk thermal transport, and phonons near the interface can be driven into strong non-equilibrium, causing an additional resistance that is lumped into the interfacial resistance. This is captured using a multi-temperature model (MTM) that we introduce. Using thermal properties predicted from first-principles calculations and interfacial transmission coefficients predicted from the acoustic mismatch model, we present a case study of thermal transport across the Si-Ge interfaces using our MTM. The results show that phonon branches are in non-equilibrium near the interface due to energy redistribution caused by different thermal properties of the materials and the corresponding transmission coefficients, and the overall interfacial thermal conductance is 5.4% smaller than the conventional prediction, due to the phonon non-equilibrium resistance. We present a thermal circuit to include this new resistance due to phononphonon coupling and non-equilibrium near the interfaces. The thermal circuit also shows that increasing the phonon-phonon coupling factor G pp can reduce this resistance. Our MTM is a general and simple analytical approach expected to be useful for investigating the coupling between thermal transport across interfaces and in the bulk leads.

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Thermodynamic descriptions of the Ag-X (X = S, As, Lu) systems

Cited by 11 publications

References 42 publications

Synthesis and nonisothermal crystallization kinetics of thermoplastic polyamide‐6 elastomers

Synthesis and nonisothermal crystallization kinetics of thermoplastic polyamide‐6 elastomers

From phage display to structure: an interplay of enthalpy and entropy in the binding of the LDHSLHS polypeptide to silica

Role of phonon coupling and non-equilibrium near the interface to interfacial thermal resistance: The multi-temperature model and thermal circuit

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Thermodynamic descriptions of the Ag-X (X = S, As, Lu) systems

Cited by 11 publications

References 42 publications

Synthesis and nonisothermal crystallization kinetics of thermoplastic polyamide‐6 elastomers

Synthesis and nonisothermal crystallization kinetics of thermoplastic polyamide‐6 elastomers

From phage display to structure: an interplay of enthalpy and entropy in the binding of the LDHSLHS polypeptide to silica

Role of phonon coupling and non-equilibrium near the interface to interfacial thermal resistance: The multi-temperature model and thermal circuit

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Thermodynamic descriptions of the Ag-X (X = S, As, Lu) systems