Quantifying intermolecular interactions between 1‑Hexyl-3-methylimidazolium Nitrate and 1-alkanol: Internal pressure and cohesive energy density approach

Almasi, Mohammad

doi:10.1016/j.chemphys.2020.110936

Cited by 5 publications

(4 citation statements)

References 28 publications

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“…To prove this hypothesis, cohesive energy density, and solubility parameter that are associated to various molecular interactions were thus evaluated using MD simulations. [69][70] As shown in Table S4 (Supporting Information), the contribution of van der Waals ad electrostatic interactions to the total cohesive energy density are more than 90%, which unambiguously proves our hypothesis. Most importantly, the total cohesive energy density values are comparable in each pair of trimers, e.g., 3.954 × 10 8 J m −3 for M-I-F and 3.603 × 10 8 J m −3 for F-I-M.…”

Section: Mechanistic Insight Into Sequence Effect On Glass Transition...supporting

confidence: 81%

Unraveling Sequence Effect on Glass Transition Temperatures of Discrete Unconjugated Oligomers

Liu

Yang

Huang

et al. 2021

Macromol. Rapid Commun.

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Sequence plays a critical role in enabling unique properties and functions of natural biomolecules, which has promoted the rapid advancement of synthetic sequence-defined polymers in recent decades. Particularly, investigation of short chain sequence-defined oligomers (also called discrete oligomers) on their properties has become a hot topic. However, most studies have focused on discrete oligomers with conjugated structures. In contrast, unconjugated oligomers remain relatively underexplored. In this study, three pairs of discrete oligomers with the same composition but different sequence for each pair are employed for investigating their glass transition temperatures (T g s). The resultant T g s of sequenced oligomers in each pair are found to be significantly different (up to 11.6 °C), attributable to variations in molecular packing as demonstrated by molecular dynamics and density function theory simulations. Intermolecular interaction is demonstrated to have less impact on T g s than intramolecular interaction. The mechanistic investigation into two model dimers suggests that monomer sequence caused the difference in intramolecular rotational flexibility of the sequenced oligomers. In addition, despite having different monomer sequence and T g s, the oligomers have very similar solubility parameters, which supports their potential use as effective oligomeric plasticizers to tune the T g s of bulk polymer materials.

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Section: Mechanistic Insight Into Sequence Effect On Glass Transition...supporting

confidence: 81%

Unraveling Sequence Effect on Glass Transition Temperatures of Discrete Unconjugated Oligomers

Liu

Yang

Huang

et al. 2021

Macromol. Rapid Commun.

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“…The concepts of cohesive energy and CED were first introduced into the theoretical treatment of mixtures by Almasi. [12] In their theories, the cohesive energy is used to estimate the energy change on mixing two species. When supplemented with the entropy of mixing, this allows the prediction of the phase behaviour of simple mixtures.…”

Section: Solubility Parameter (Sp) and Cedmentioning

confidence: 99%

Treatment of phenolic wastewater by anaerobic fluidized bed microbial fuel cell filled with polyaniline–macroporous adsorption resin as multifunctional carrier

Huang

Liu

et al. 2023

Can J Chem Eng

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The modified resin is used as a multifunctional biological carrier to treat phenolic wastewater (PW) in an anaerobic fluidized bed microbial fuel cell (AFB‐MFC). First, the modified resin was prepared, and the conductive polyaniline (PANI) was polymerized in situ on the surface and pores of the macroporous adsorption resin (MAR) to prepare the modified resin composite material (MAR/PANI). A series of modified resins with different mass ratios of resin and aniline were prepared. The modified resins were characterized by Fourier‐transform infrared spectroscopy, scanning electron microscopy (SEM), specific surface area, and pore structure analysis. Materials Studio (MS) software was used to study the internal interaction forces of PANI and MAR, and the molecular dynamics simulation method was used to analyze and calculate the cohesive energy density. The simulation results are qualitatively consistent with the experimental data. The sorption module in the MS software was used to study the adsorption behaviour of the modified resin to the organic components in the wastewater, and the adsorption mechanism was explained on the atomic scale. When the modified resin with m (MAR):m(An) = 1:0.6 was used in the AFB‐MFC, the chemical oxygen demand removal efficiency of wastewater was increased by 26.2%–88.90%, the voltage was increased by 98.46%–489.2 mV, and power density was increased by 303.28%–131.43 ± 0.17 mW/m2.

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“…Cohesive energy density (CED) is defined as the work performed to overcome the intermolecular forces when 1 mol of a substance changes from a condensed to a gaseous state in a unit volume. The cohesion energy density is a non-bonding force and is numerically equal to the sum of the van der Waals force (vdW) and the electrostatic force (electrostatic) [47]. The cohesion energy density, van der Waals force and electrostatic force for different models are obtained by molecular dynamics calculations, and the results are shown in Table 2.…”

Section: Internal Cohesive Energy Densitymentioning

confidence: 99%

Simulation of Internal Defects in TKX-50 Crystals

Qiu

Zhao

et al. 2023

Materials

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1,1′-Dihydroxy-5,5′-bi-tetrazolium dihydroxylamine salt (TKX-50) is a new type of high-energy low-sense explosive with great application value, but TKX-50 made directly from the reaction has problems such as irregular crystal morphology and relatively large length-diameter, and these factors seriously affect the sensitivity of TKX-50 and limit its large-scale application. The internal defects of TKX-50 crystals have a great influence on their weakness, and studying its related properties is of great theoretical significance and application value. To further investigate the microscopic properties of TKX-50 crystals and to explore the connection between microscopic parameters and macroscopic susceptibility, this paper reports the use of molecular dynamics simulations to construct TKX-50 crystal scaling models with three types of defects—vacancy, dislocation and doping—and conducts molecular dynamics simulations. The influence of TKX-50 crystal defects on the initiation bond length, density, bonding diatomic interaction energy, and cohesive energy density of the crystal was obtained. The simulation results show that the models with a higher bond length of the initiator bond and higher percentage activated the initiator’s N-N bond and lowered the bond-linked diatomic energy, cohesive energy density, and density corresponding to higher crystal sensitivities. This led to a preliminary connection between TKX-50 microscopic model parameters and macroscopic susceptibility. The results of the study can provide a reference for the design of subsequent experiments, and the research method can be extended to the research work on other energy-containing materials.

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Quantifying intermolecular interactions between 1‑Hexyl-3-methylimidazolium Nitrate and 1-alkanol: Internal pressure and cohesive energy density approach

Cited by 5 publications

References 28 publications

Unraveling Sequence Effect on Glass Transition Temperatures of Discrete Unconjugated Oligomers

Unraveling Sequence Effect on Glass Transition Temperatures of Discrete Unconjugated Oligomers

Treatment of phenolic wastewater by anaerobic fluidized bed microbial fuel cell filled with polyaniline–macroporous adsorption resin as multifunctional carrier

Simulation of Internal Defects in TKX-50 Crystals

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