Molecular dynamics study on liquid 1-octanol

Oliveira, César Augusto F. de; Guimarães, Cristiano Ruch Werneck; Alencastro, Ricardo Bicca de

doi:10.1002/1097-461x(2000)80:4/5<999::aid-qua48>3.0.co;2-k

Cited by 12 publications

(4 citation statements)

References 19 publications

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“…In this work, octanol- d 17 is used as a characteristic model compound for the class of linear, nonionic, and aliphatic surfactants. It is structurally similar to lipids found in biological membranes and therefore used as a membrane mimetic. , The water-octanol partition coefficient is employed as a measure to describe the partitioning of solutes between aqueous (hydrophilic) and organic (lipophilic) phases ,, and to predict the pharmacokinetic properties of drug molecules. − Octanol has been shown to interact with the surface of SBA-15 via its hydroxyl group, but little is known about the dynamics of the aliphatic moiety of the molecule, making it an interesting compound for 2 H ssNMR studies in confinement at low temperatures and around its melting point. The spectra of bulk octanol- d 17 are employed as reference to distinguish the effects of the confinement.…”

Section: Introductionmentioning

confidence: 99%

Deuterium NMR Studies of the Solid–Liquid Phase Transition of Octanol-d₁₇ Confined in SBA-15

et al. 2021

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The interactions of molecules such as surfactants with solid interfaces are not sufficiently understood since their study is challenging with standard spectroscopic methods. In this work, octanol-d 17 as a model system confined in the mesopores of SBA-15 is studied by variable temperature deuterium solid-state NMR, and the findings are compared to those of bulk octanol-d 17 . The magic angle spinning (MAS) as well as the static, nonspinning case, are investigated, showing that the described observations are independent of the applied NMR method. The 2 H NMR spectra of both the bulk and the confined octanol-d 17 show a large and a small quadrupolar Pake pattern below the melting point, suggesting a rigid conformation of the observed molecules with a 3-fold jump motion of the terminal CD 3 -group. Apart from the melting of the solid, no other phase transition is observed for either sample. The confined octanol-d 17 forms a pore solid, exhibiting a melting point 38 K lower than bulk octanol-d 17 . The interactions of the molecule with the mesoporous SBA-15 bring about a distribution of activation energies for the melting process, resulting in a gradual melting process.

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Section: Introductionmentioning

confidence: 99%

Deuterium NMR Studies of the Solid–Liquid Phase Transition of Octanol-d₁₇ Confined in SBA-15

et al. 2021

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“…Consequently, liquid 1-oct has been subjected to numerous experimental and computational studies to elucidate its supramolecular organization. 5,[16][17][18][19][20][21][22][23][24][25][26] Minor discrepancies aside, an overall consensus on its basic structural properties has been achieved mainly thanks to recent computational studies. [22][23][24][25][26] In this regard, experimental results derived from spectral analysis methods can be compared to timely simulation findings, and further applied on 2-oct, in which analogous studies have not been carried out.…”

Section: Introductionmentioning

confidence: 99%

“…5,[16][17][18][19][20][21][22][23][24][25][26] Minor discrepancies aside, an overall consensus on its basic structural properties has been achieved mainly thanks to recent computational studies. [22][23][24][25][26] In this regard, experimental results derived from spectral analysis methods can be compared to timely simulation findings, and further applied on 2-oct, in which analogous studies have not been carried out. It is worth noting that lately, as a refinement of the 1-oct/water model system, the use of a pool of four solvents with different properties to account for the different biophysical properties of membranes has been considered.…”

Section: Introductionmentioning

confidence: 99%

Comparison of Hydrogen Bonding in 1-Octanol and 2-Octanol as Probed by Spectroscopic Techniques

et al. 2006

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Liquid 1-octanol and 2-octanol have been investigated by infrared (IR), Raman, and Brillouin experiments in the 10-90 degrees C temperature range. Self-association properties of the neat liquids are described in terms of a three-state model in which OH oscillators differently implicated in the formation of H-bonds are considered. The results are in quantitative agreement with recent computational studies for 1-octanol. The H-bond probability is obtained by Raman data, and a stochastic model of H-bonded chains gives a consistent picture of the self-association characteristics. Average values of hydrogen bond enthalpy and entropy are evaluated. The H-bond formation enthalpy is ca. -22 kJ/mol and is slightly dependent on the structural isomerism. The different degree of self-association for the two octanols is attributed to entropic factors. The more shielded 2-isomer forms larger fractions of smaller, less cooperative, and more ordered clusters, likely corresponding to cyclic structures. Signatures of a different cluster organization are also evidenced by comparing the H-bond energy dispersion (HBED) of OH stretching IR bands. A limiting cooperative H-bond enthalpy value of 27 kJ/mol is found. It is also proposed that the different H-bonding capabilities may modulate the extent of interaggregate hydrocarbon interactions, which is important in explaining the differences in molar volume, compressibility, and vaporization enthalpy for the two isomers.

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“…Thanks to their amphiphilic nature, surfactants are able to form supramolecular aggregates. These aggregates are typically in the form of micelles in aqueous solution but may also be of other types such as lamellae, especially at high surfactant concentration or in the bulk of the neat surfactant. − The presence of such aggregates provides lipophilic spaces in aqueous environments where reactions can take place …”

Section: Introductionmentioning

confidence: 99%

Direct and Indirect DNP NMR Uncovers the Interplay of Surfactants with Their Mesoporous Host Material

et al. 2023

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Two different mesoporous silica materials (SBA-15 and MCM 41) were impregnated with four different, commercially available surfactants, namely, E5, PEG 200, C10E6, and Triton X-100. Differential scanning calorimetry was employed to confirm the confinement of the surfactants in the pores of their host materials. Dynamic nuclear polarization enhanced solid state 13C magic angle spinning (MAS) nuclear magnetic resonance (NMR) spectra were recorded for these materials, showing that both the direct as well as the indirect polarization transfer pathways are active for the carbons of the polyethylene glycol moieties of the surfactants. The presence of the indirect polarization pathway implies the presence of molecular motion with correlation times faster than the inverse Larmor frequency of the observed signals. The intensities of the signals were determined, and an approach based on relative intensities was employed to ensure comparability throughout the samples. From these data, the interactions of the surfactants with the pore walls could be determined. Additionally, a model describing the surfactants’ arrangement in the pores was developed. It was concluded that all carbons of the hydrophilic surfactants, E5 and PEG 200, interact with the silica walls in a similar fashion, leading to similar polarization transfer pathway patterns for all observed signals. For the amphiphilic surfactants C10E6 and Triton X-100, the terminal hydroxyl group mediates the majority of the interactions with the pore walls and the polarizing agent.

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Molecular dynamics study on liquid 1-octanol

Cited by 12 publications

References 19 publications

Deuterium NMR Studies of the Solid–Liquid Phase Transition of Octanol-d₁₇ Confined in SBA-15

Deuterium NMR Studies of the Solid–Liquid Phase Transition of Octanol-d₁₇ Confined in SBA-15

Comparison of Hydrogen Bonding in 1-Octanol and 2-Octanol as Probed by Spectroscopic Techniques

Direct and Indirect DNP NMR Uncovers the Interplay of Surfactants with Their Mesoporous Host Material

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Molecular dynamics study on liquid 1-octanol

Cited by 12 publications

References 19 publications

Deuterium NMR Studies of the Solid–Liquid Phase Transition of Octanol-d17 Confined in SBA-15

Deuterium NMR Studies of the Solid–Liquid Phase Transition of Octanol-d17 Confined in SBA-15

Comparison of Hydrogen Bonding in 1-Octanol and 2-Octanol as Probed by Spectroscopic Techniques

Direct and Indirect DNP NMR Uncovers the Interplay of Surfactants with Their Mesoporous Host Material

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Deuterium NMR Studies of the Solid–Liquid Phase Transition of Octanol-d₁₇ Confined in SBA-15

Deuterium NMR Studies of the Solid–Liquid Phase Transition of Octanol-d₁₇ Confined in SBA-15