Molecular dynamics simulation of a reversible hydrophobic-hydrophilic functionalized surface

Hakim, Lukman; Saputri, Wahyu Dita; Ulfa, Siti Mariyah

doi:10.1109/elecsym.2016.7861004

Cited by 3 publications

(4 citation statements)

References 16 publications

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“…Another method to calculate the contact angle is based on a spherical geometry approximation that relates the contact angle θ with the average height of the center of mass of the water droplet h CoM according to 27,32,44 h CoM = (2) −4/3 R 0 1 − cos θ 2 + cos θ…”

Section: Resultsmentioning

confidence: 99%

“…Molecular dynamics (MD) simulation is a powerful tool to obtain the microscopic details of atomistic system, and it has been widely used to investigate the physiochemistry of surface and the wetting behaviors [17][18][19][20][21][22][23][24][25][26][27][28][29][30][31][32][33] . One of the key issue in MD simulation is the potential models adopted to describe the interaction between molecules.…”

Section: Introductionmentioning

confidence: 99%

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Molecular Dynamics Simulation of Wetting Behavior: Contact Angle Dependency on Water Potential Models

Hakim

Kurniawan

Indahyanti³

et al. 2021

ICS Phys. Chem.

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The underlying principle of surface wettability has obtained great attentions for the development of novel functional surfaces. Molecular dynamics simulations has been widely utilized to obtain molecular-level details of surface wettability that is commonly quantified in term of contact angle of a liquid droplet on the surface. In this work, the sensitivity of contact angle calculation at various degrees of surface hydrophilicity to the adopted potential models of water: SPC/E, TIP4P, and TIP5P, is investigated. The simulation cell consists of a water droplet on a structureless surface whose hydrophilicity is modified by introducing a scaling factor to the water-surface interaction parameter. The simulation shows that the differences in contact angle described by the potential models are systematic and become more visible with the increase of the surface hydrophilicity. An alternative method to compute a contact angle based on the height of center-of-mass of the droplet is also evaluated, and the resulting contact angles are generally larger than those determined from the liquid-gas interfacial line.

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Simulation of Wetting Behavior: Contact Angle Dependency on Water Potential Models

Hakim

Kurniawan

Indahyanti³

et al. 2021

ICS Phys. Chem.

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“…Molecular dynamics (MD) simulation is a powerful method to elucidate molecular interactions and advance our understanding on the aggregation behaviors at molecular level. The method has been used to study the binding patterns of micelles (Sammalkorpi et al, 2007;Wei et al, 2016), the e ects of additive to non-ionic micelles (Piotrovskaya et al, 2006;Vierros and Sammalkorpi, 2018), micelle shape transition (Velinova et al, 2011) , as well as surface/interfacial properties (Hakim et al, 2016) . MD simulation has been also used to describe the interaction of Tween-80, multiple acid species in soybean oil and water in the absence or presence of curcumin (Moghaddasi et al, 2018) , but the work is lacking of systematic approach that start from the fundamental chemical species and incrementally increase the system complexity.…”

Section: Introductionmentioning

confidence: 99%

Structure and Dynamics of Curcumin Encapsulated Lecithin Micelles: A Molecular Dynamics Simulation Study

Hakim

Mardiana

Rokhiyah

et al. 2021

sci. technol. indones.

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Curcumin is a natural product with potential pharmaceutical applications that can be augmented by drug delivery technology such as nano emulsion. Our study focuses on microscopic structural and dynamics response of curcumin encapsulation in micellar system with lecithin as a natural surfactant under variations of composition and temperature using molecular dynamics (MD) simulations. The results highlight the self-assembly of lecithin micelle, with curcumin encapsulated inside, from initial random configurations in the absence of external field. The variation of composition shows that lecithin can aggregate into spherical and rod-like micelle with the second critical micelle concentration lies between 0.17-0.22 mol dm−3. The radial local density centering at the micelle center of mass shows that the effective radius of micelle is indeed defined by the hydrophilic groups of lecithin molecule and theencapsulated curcumin molecules are positioned closer to these hydrophilic groups than the innermost part of the micelle. The spherical micelle is shown to be thermally stable within the temperature range of 277-310 K without a perceivable change in the spherical eccentricity. The dynamics of micelle are enhanced by the temperature, but it is shown to be insensitive to the variation of lecithin-curcumin composition within the studied range. Simulation results are in agreement with the pattern obtained from experimental results based on particle size, polydispersity index, and encapsulation efficiency.

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“…Utilization of Cu + ion is extensive and applicable, such as the manufacture of ultrasensitive molecular sensor that leads to a better Raman signal enhancement [1], next-generation of OLED technology [2], supporting surface in a self assembled monolayer [3], and helping mammalian immune system to fight bacterial pathogens [4]. Cu + ion also has a major role in several redox reactions and catalytic system [5][6].…”

Section: Introductionmentioning

confidence: 99%

Investigation of the Structural and Dynamical Properties of Cu<sup>+</sup> in Liquid Ammonia: A Quantum Mechanical Charge Field (QMCF) Molecular Dynamics Study

2017

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Molecular dynamics simulation of a reversible hydrophobic-hydrophilic functionalized surface

Cited by 3 publications

References 16 publications

Molecular Dynamics Simulation of Wetting Behavior: Contact Angle Dependency on Water Potential Models

Molecular Dynamics Simulation of Wetting Behavior: Contact Angle Dependency on Water Potential Models

Structure and Dynamics of Curcumin Encapsulated Lecithin Micelles: A Molecular Dynamics Simulation Study

Investigation of the Structural and Dynamical Properties of Cu<sup>+</sup> in Liquid Ammonia: A Quantum Mechanical Charge Field (QMCF) Molecular Dynamics Study

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