Computational study of the transport mechanisms of molecules and ions in solid materials

Transport of ions and molecules in solids is a very important process in many technological applications, for example, in drug delivery, separation processes, and in power sources such as ion diffusion in electrodes or in solid electrolytes. Progress in the understanding of the ionic and molecular transport mechanisms in solids can be used to substantially increase the performance of devices. In this dissertation we use ab initio calculations and molecular dynamics simulations to investigate the mechamisn of transport in solid. We first analyze molecular transport and storage of H2. Different lightweight carbon materials have been of great interest for H2 storage. However, pure carbon materials have low H2 storage capacity at ambient conditions and cannot satisfy current required storage capacities. Modification of carbon materials that enhance the interaction between H2 and absorbents and thus improve the physisorption of H2, is needed for hydrogen storage. In this dissertation, corannulene and alkali metal-doped corannulene are investigated as candidate materials for hydrogen storage. Molecularalso investigated. Using computational chemistry, we predict enhanced H2 adsorption on molecular systems with modification and hydrogen uptake can reach DOE target of 6.5wt% at at 294 bar at 273 K, and 309 bar at 300 K. In the second part of this dissertation, we study the lithium ion transport from a solid electrolyte phase to a solid electrode phase. Improvement of ionic transport in solid electrolytes is a key element in the development of the solid lithium ion batteries. One promising material is dilithium phthalocyanine (Li2Pc), which upon self-assembly may form conducting channels for fast ion transport. Computational chemistry is employed to investigate such phenomena: (1) to analyze the crystalline structure of Li2Pc and formation of conducting channels; (2) to understand the transport of Li ions inside channels driven by an electric field; (3) to study the continuity of the conducting channels through interface. The study shows Li2Pc has higher conductivity than PEO as electrolyte

Heritage Conservation and Urban Landscaping of Ancient Pan Pool Neighborhood, Qufu: a Historical and Indigenous Perspective

Gu Pan Pool neighborhood got its name because of Gu Pan Chi, (古泮池，the ancient Pan Pool), located in the southeastern part of Confucius’ birthplace, Qufu, the birth place of Confucius with a history of 3000 year. Gu Pan Pool has been recently under preservation with the joint efforts of World Bank cultural heritage conservation project and the local municipal government. With disparate interests in mind, the three stakeholders of heritage, the world bank, Qufu municipal government and local residents are contradictory with each other in the regeneration process, in which the local voices are often ignored. The purpose of this paper is to rethink heritage making from a historical and indigenous perspective in the contemporary Chinese urban historic landscape planning process. The author contends that the cultural value and pluralism embedded in the ritual way of thinking in Chinese Classics inherited and transmitted for thousands of years could be an alternative way of thinking for the landscape planning practices in the homogenizing culture of global capitalism. This research aims to reinterpret and re-activate Confucianism as cultural heritage to enrich the understanding and hence the sustainability related to human action in urban spaces with emphasis on planning processes in contemporary China

The Loss of Cultural Image in Literary Translation-A Case Study of the English Version of The Peony Pavilion

Cultural image is the unique cultural symbol formed in different ethnic groups due to different cultural traditions and geological environment. Cultural image is widely used in classic Chinese literary, which was a great difficulty in translation. The paper has a case study of The Peony Pavilion, where exists abundant cultural images, among which the use of image “willow” and “plum” were in high frequency. These images were elaborately designed by the author to forward the plots and contained profound connotative meanings. Therefore, the translation of these cultural images is of vital importance. This essay explores the phenomenon of the loss of cultural images in the English version translated by Wang Rongpei and Cyril Birch. There are 55 scenes in the Peony Pavilion, among which the image “plum” and “willow” have been mentioned in 32 scenes. The constant repetition of these two images helps depict vivid characters and promotes the development of plots. Unfortunately, in the translation, the expression of these images is more or less absent

Option Pricing Model With Continuous Dividends

This paper discusses the problem of pricing on European options in jump-diffusion model by martingale method. We assuming jump process are more commen then Possion process a kind of nonexplosive counting process. Supposing that the dividend for each share of the security is paid continuously in time at a rate equal to a fixed fraction of the price of the security. By changing the basic assumption of R.C.Merton option pricing model to the assumption. It is established that the behavior model of the stock pricing process is jump-diffusion process. With risk-neutral martingale measure, pricing formula and put-call parity for European options with continuous dividends are obtained by stochastic analysis method. The results of Margrabe are generalized

Computational study of the transport mechanisms of molecules and ions in solid materials

Transport of ions and molecules in solids is a very important process in many technological applications, for example, in drug delivery, separation processes, and in power sources such as ion diffusion in electrodes or in solid electrolytes. Progress in the understanding of the ionic and molecular transport mechanisms in solids can be used to substantially increase the performance of devices. In this dissertation we use ab initio calculations and molecular dynamics simulations to investigate the mechamisn of transport in solid. We first analyze molecular transport and storage of H2. Different lightweight carbon materials have been of great interest for H2 storage. However, pure carbon materials have low H2 storage capacity at ambient conditions and cannot satisfy current required storage capacities. Modification of carbon materials that enhance the interaction between H2 and absorbents and thus improve the physisorption of H2, is needed for hydrogen storage. In this dissertation, corannulene and alkali metal-doped corannulene are investigated as candidate materials for hydrogen storage. Molecularalso investigated. Using computational chemistry, we predict enhanced H2 adsorption on molecular systems with modification and hydrogen uptake can reach DOE target of 6.5wt% at at 294 bar at 273 K, and 309 bar at 300 K. In the second part of this dissertation, we study the lithium ion transport from a solid electrolyte phase to a solid electrode phase. Improvement of ionic transport in solid electrolytes is a key element in the development of the solid lithium ion batteries. One promising material is dilithium phthalocyanine (Li2Pc), which upon self-assembly may form conducting channels for fast ion transport. Computational chemistry is employed to investigate such phenomena: (1) to analyze the crystalline structure of Li2Pc and formation of conducting channels; (2) to understand the transport of Li ions inside channels driven by an electric field; (3) to study the continuity of the conducting channels through interface. The study shows Li2Pc has higher conductivity than PEO as electrolyte

4-[(1-Adamant­yl)carbamo­yl]pyridinium chloride

In the title compound, C16H21N2O+·Cl−, the amide group makes a dihedral angle of 25.9 (1)° with respect to the pyridine ring. In the crystal, inter­molecular N—H⋯Cl bonds and weak C—H⋯Cl and C—H⋯O contacts link the cations and the anions into layers parallel to the ac plane. The layers are packed along [010] by hydro­phobic inter­actions between adamantane units