Sharif Digital Repository

Various thermodynamic and structural properties of amino acid ionic liquids (AAILs), comprising 1-(2-Hydroxyethyl)-3-methyl imidazolium ([C 2 OHmim] + ) cation mixed with Glycinate [Gly], Serinate [Ser], Alaninate [Ala], and Prolinate [Pro] AA anions are explored using molecular dynamic (MD) simulations and quantum theory of atoms in molecules (QTAIM) analysis. In general, the simulated thermodynamic results are in good agreement with the reported experimental data. Structural dependence of vdW- and electrostatic energies of AAILs is [Pro] > [Ala] > [Ser] > [Gly] and [Gly] > [Ala] > [Pro] > [Ser], respectively. The similar trend of electrostatic energies is found for their interaction... 

The reverse osmosis (RO) desalination capability of hydrogenated and hydroxylated graphene nanomesh membranes (GNMs) inspired by the morphology of carbon nitride (C2N) has been studied by using molecular dynamics simulation. As an advantage, water permeance of the GNMs is found to be several orders of magnitude higher than that of the available RO filters and comparable with highly strained C2N (S-C2N) as follows: 6,6-H,OH > 12-H > S-C2N > 5,5-H,OH > 10-H. The reverse order is found for salt rejection, regardless of S-C2N. The hydrophilic character of the incorporated -OH functional group is believed to be responsible for linking the water molecules in feed and permeate sides via the... 

The effects of incorporating the ester functional group (-C=OO-) into the side chain of the 1-alkyl-3-methylimidazolium cation ([C1COOCnC1im]+, n = 1, 2, 4) paired with [Br]-, [NO3]-, [BF4]-, [PF6]-, [TfO]-, and [Tf2N]- anions on the various thermodynamic properties and interaction energies of these biodegradable ionic liquids (ILs) were investigated by means of molecular dynamics (MD) simulations combined with ab initio calculations in the temperature range of 298-550 K. Excluding the simulated density, the highest values of the volumetric properties such as molar volume, isobaric expansion coefficient, and isothermal compressibility coefficient can be attributed to the largest cation... 

The effects of ester addition on nanostructural properties of biodegradable ILs composed of 1-alkoxycarbonyl-3-alkyl-imidazolium cations ([C1COOCnC1im]+, n = 1, 2, 4) combined with [Br]-, [NO3]-, [BF4]-, [PF6]-, [TfO]-, and [Tf2N]- were explored by using the molecular dynamics (MD) simulations and quantum theory of atoms in molecules (QTAIM) analysis at 400 K. Various thermodynamic properties of these ILs were extensively computed in our earlier work (Ind. Eng. Chem. Res., 2015, 54, 11678-11700). Nano-scale segregation analysis demonstrates the formation of a small spherical island-like hydrocarbon within the continuous ionic domain for ILs with short alkyl side chain ([C1COOC1C1im]), and a... 

The search for higher ship speeds and better propulsive performance has resulted in many performance enhancement techniques. One technique is to introduce an air film along the bottom of the hull to reduce skin friction drag. The air film system opens many possibilities for using designs with larger payloads such as barges and tankers, as well as catamarans with larger deck space which otherwise are not attractive because of their higher propulsion power. Although reducing hull drag by air injection was proposed in the beginning of this century, it still remains to be fully exploited. In this thesis, two models are used to do the experiments. The first one was a simple catamaran model and... 

The powering requirement of a ship is one of the most important aspects of naval architecture. Traditionally, ships have been tested for hull resistance using hydrodynamic tank testing. But it is very time consuming, expensive, and has inherent scaling errors. Because of these reasons, today many vessels are sold on the market without any model testing. Another set of design tools are Computational Fluid Dynamics and parametric prediction. Computational Fluid Dynamics (CFD) codes are not yet wholly proven in its accuracy. Parametric predictions contain acquired data for a specific family of hull forms and use key hull parameters to evaluate a particular design. This tool is absolutely... 

Solvatochromic UV-vis shifts of three probes 4-nitroaniline, 4-nitroanisol, and Reichardt's dye in binary mixtures of polyethylene glycol p-(1,1,3,3-tetramethylbutyl)-phenyl ether (Triton X-100 or TX-100) with methanol, ethanol, 1-propanol, and water have been investigated at 298 K. Structural and intermolecular interactions of solvatochromic probes were determined in these systems. Solvatochromic parameters, including normalized polarity (ETN), dipolarity-polarizability (π∗), hydrogen-bond donor (α), and hydrogen-bond acceptor (β) abilities, were measured at a wide range of mole fraction (0 ≤ X ≤ 1) with 0.1 increment. Interestingly, a similar behavior of ETN and α is observed in... 

Air cavity ship concept has received some interest due to its potential on viscous resistance reduction for high speed craft. Air-cavity ships (ACS) are advanced marine vehicles that use air injection at the wetted hull surfaces to improve a vessel's hydrodynamic characteristics. Air is supplied through nozzles under a profiled bottom to generate an air cavity beneath such a ship, so that a steady air layer separates a part of the bottom from contact with water, consequently reducing hydrodynamic resistance. Resistance tests were conducted with two forms: first of which was planning catamaran hull form, and second one was an alternative form with an air cavity injection under its bottom... 

The influences of hydroxyl functional group (-OH) on the thermodynamic and structural properties of ionic liquids (ILs) composed of 1-(2-Hydroxyethyl)-3-methyl imidazolium ([C2OHmim](+)) cation and the six different conventional anions, including [Cl](-), [NO3](-), [BF4](-), [PF6](-), [TfO](-), and [Tf2N](-) have been extensively investigated using classical molecular dynamics (MD) simulations combined with ab initio calculations over a wide range of temperature (298-550 K). The volumetric thermodynamic properties, enthalpy of vaporization, cohesive energy density, Hildebrand solubility parameter, and heat capacity at constant pressure were estimated at desired temperature. The simulated...