Molecular Dynamics Simulations of Solid-liquid Interfaces PDF Download
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Author: Shuyu Chen
Publisher:
ISBN:
Category : Solid-liquid interfaces
Languages : en
Pages : 100
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Book Description
Author: Shuyu Chen
Publisher:
ISBN:
Category : Solid-liquid interfaces
Languages : en
Pages : 100
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Book Description
Author: Dimitrios Argyris
Publisher:
ISBN:
Category : Molecular dynamics
Languages : en
Pages : 374
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Book Description
Author: Nicolas D. Winter
Publisher:
ISBN:
Category :
Languages : en
Pages : 442
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Book Description
Author: Daniel Anthony Rose
Publisher:
ISBN:
Category : Chemical reaction, Conditions and laws of
Languages : en
Pages : 320
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Book Description
Author: James Woods Halley
Publisher:
ISBN:
Category : Science
Languages : en
Pages : 260
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Book Description
Solid-Liquid Interface Theory examines electronic properties of the metal-solvent interface, the modelling of reaction rates, oxides at liquid solid interfaces and organic liquid-solid interfaces.
Author: Nicole Trebel
Publisher:
ISBN:
Category :
Languages : en
Pages : 0
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Book Description
Author: Billy D. Todd
Publisher: Cambridge University Press
ISBN: 0521190096
Category : Science
Languages : en
Pages : 371
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Book Description
This coherent collection of theory, algorithms, and illustrative results presents the field of nonequilibrium molecular dynamics in detail.
Author: Chi-cheng Chiu
Publisher:
ISBN:
Category : Nanoparticles
Languages : en
Pages : 226
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Book Description
We developed a novel method of measuring solid/liquid surface tension at the nanoscale by applying a mean field treatment to a spherical nanoparticle. In addition, we observed a hydrophobic to hydrophilic transition with nanoparticle size which motivated us to propose a novel colloid self-assembly mechanism. We also studied the behavior of a nanoparticle at a liquid/liquid interface and compared our results to Young's theory. Moreover, we illustrated the importance of assigning the Gibbs dividing surface toward the interpretation of the three phase line tension. The results presented may be helpful for future theoretical and experimental analysis of nanoscale interfaces.
Author: Lichang Wang
Publisher: BoD – Books on Demand
ISBN: 9535104438
Category : Mathematics
Languages : en
Pages : 440
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Book Description
Molecular Dynamics is a two-volume compendium of the ever-growing applications of molecular dynamics simulations to solve a wider range of scientific and engineering challenges. The contents illustrate the rapid progress on molecular dynamics simulations in many fields of science and technology, such as nanotechnology, energy research, and biology, due to the advances of new dynamics theories and the extraordinary power of today's computers. This first book begins with a general description of underlying theories of molecular dynamics simulations and provides extensive coverage of molecular dynamics simulations in nanotechnology and energy. Coverage of this book includes: Recent advances of molecular dynamics theory Formation and evolution of nanoparticles of up to 106 atoms Diffusion and dissociation of gas and liquid molecules on silicon, metal, or metal organic frameworks Conductivity of ionic species in solid oxides Ion solvation in liquid mixtures Nuclear structures
Author: Neda Ojaghlou
Publisher:
ISBN:
Category : Fluid dynamics
Languages : en
Pages : 127
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Book Description
The adhesion at solid/liquid interface plays a fundamental role in diverse fields and helps explain the structure and physical properties of interfaces, at the atomic scale, for example in catalysis, crystal growth, lubrication, electrochemistry, colloidal system, and in many biological reactions. Unraveling the atomic structure at the solid/liquid interface is, therefore, one of the major challenges facing the surface science today to understand the physical processes in the phenomena such as surface coating, self-cleaning, and oil recovery applications. In this thesis, a variety of theory/computational methods in statistical physics and statistical mechanics are used to improve understanding of water adhesion at solid/liquid interfaces. In here, we addressed two separated, but interconnected problems: First, we consider water adhesion on fiber/surface, responsible for the emergence of droplet residue upon droplet detachment. In this project, we study the mechanism of water droplet detachment and retention of residual water on smooth hydrophilic fibers and surfaces using nonequilibrium molecular dynamics simulations. We investigate how the applied force affects the breakup of a droplet and how the minimal detaching force per unit mass decreases with droplet size. We extract scaling relations that allow extrapolation of our findings to larger length scales that are not directly accessible by molecular models. We find that the volume of the residue on a fiber varies nonmonotonically with the detaching force, reaching the maximal size at an intermediate force and associated detachment time. The strength of this force decreases with the size of the drop, while the maximal residue increases with the droplet volume, V, sub-linearly, in proportion to the V2/3. Second, we address the adhesion on conducting graphene. We improved the graphene model by incorporating the conductivity of graphene sheet using the fluctuating charge technique of Constant Potential Molecular Dynamics (CPMD). We evaluated the wettability by measuring the contact angle of cylindrical water drops on a conducting graphene sheet. We found that the CA of a water droplet on a graphene sheet supported by water is lower than in the absence of water under graphene. Our calculations reveal effective attractions between partial charges of equal sign across the conducting graphene sheet. Attractive correlations are attributed to the formation of the highly localized image charges on carbon atoms between the partially charged sites of water molecules on both sides of graphene. By performing additional computations with nonpolar diiodomethane, we confirm that graphene transmits both polar and dispersive interactions. These findings are important in applications including sensors, fuel cell membranes, water filtration, and graphene-based electrode material to enhance the supercapacitor performance. A challenge for future work concerns dynamic polarization response of wetted graphene at alternating (AC) field condition.
