Browsing by Advisor "Punnathanam, Sudeep N"
Now showing items 1-11 of 11
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Computational Study Of Long Chain N-alkane Binary Mixture Adsorption In Silicalite Under Conditions Of High Loading
(2017-05-21)The study of adsorption of n-alkanes in zeolite pores represents both a fundamental problem in molecular thermodynamics and also a problem with substantial industrial importance. Until mid 19th century, adsorption was ... -
Computational study of membrane driven secondary structural changes in proteins
Conformational changes in proteins, the most abundant biomolecule found in all living organisms, are ubiquitous and triggered by several factors essential for protein function. Protein conformational changes typically occur ... -
Crystal Nucleation in Binary Hard Sphere Mixtures
(2018-03-06)Homogeneous crystal nucleation in binary hard sphere mixtures is an active area of research for last two decades. Although Classical nucleation theory (CNT) gives a qualitative picture, it fails at high super saturations ... -
Identification of crystalline structures of clathrate hydrates during molecular simulations using machine learning
Molecular simulation is a powerful tool that links a system’s microscopic behaviour to its macroscopic observable features. The data obtained from a molecular simulation act as a digital microscope, i.e., it contains ... -
Improved Theory of Clathrate Hydrates
(2018-07-30)The current theoretical understanding of thermodynamics of clathrate hydrates is based on the van der Waals and Plattew (vdWP) theory developed using statistical thermodynamics approach. vdWP theory has been widely used ... -
Molecular Simulation Studies of Competing Pathways in Crystal Nucleation
Microscopic nature of nuclei and extremely fast nucleation events makes it difficult to study nucleation experimentally. Route to nucleation can be effected by different parameters such as thermodynamic conditions, uid ... -
Molecular Simulation Study of Electric Double Layer Capacitor With Aqueous Electrolytes
(2018-05-22)Electric double layer capacitors (EDLCs) are an important class of electrical energy storage devices which store energy in the form of electric double layers. The charging mechanism is highly reversible physical adsorption ... -
Monte Carlo simulations of Electric Double Layer Capacitors with aqueous electrolytes
Electric double layer capacitors (EDLCs) also known as supercapacitors are a category of energy storage devices that are known for their remarkable power delivery (upto 1000KW/kg). The energy storage is through physical ... -
Study of Phase Equilibria and Interfacial Properties of Systems Containing Clathrate Hydrates Using Molecular Simulations
Gas hydrates, also known as clathrate hydrates are nonstoichiometric and crystalline solids composed of water and gas molecules. If the gas molecules are natural gas components, such as methane, ethane, propane, etc., ... -
Study of Solvent Induced Crystal Polymorphism via Molecular Simulations of Crystal Nucleation
The ability of a compound to exist in different crystal structures is called crystal polymorphism and such crystals of varied spatial arrangement are called polymorphs. The polymorphic forms can differ in their properties ... -
Study of solvent induced polymorphism and crystal nucleation from solution
Crystal polymorphism is the existence of different crystal structures for the same compound. Different polymorphs will have different physical properties, such as solubility and dissolution rate. The early stage of ...