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Articles 1 - 28 of 28
Full-Text Articles in Chemistry
Performance Of Concrete Made With A Calcined Clay – Limestone-Portland Cement Exposed To Natural Conditions, Fernando Martirena, Ernesto Díaz, Dayran Rocha, Hamed Maraghechi, Karen Louise Scrivener
Performance Of Concrete Made With A Calcined Clay – Limestone-Portland Cement Exposed To Natural Conditions, Fernando Martirena, Ernesto Díaz, Dayran Rocha, Hamed Maraghechi, Karen Louise Scrivener
International Conference on Durability of Concrete Structures
This work presents the results of an investigation carried out to assess durability of concrete made with a calcined clay- limestone-Portland cement with 47% of clinker, hereafter named LC3, produced during an industrial trial in 2013. LC3 was used to cast concrete blocks and later expose them at a natural location at the northern coast of Cuba. Reference concrete was cast with Cuban Portland cement having 88% of clinker. Throughout three years (2015, 2016, 2017) concrete cores were systematically taken and the specimens were subjected to a testing program that included Formation factor, chloride profiling, surface resistivity, air permeability and …
National Chemistry Week In The Greater Lafayette Area: Chemistry Is Out Of This World!, Daniela Mesa Sanchez, Jessica Callus, Daisy Unsihuay
National Chemistry Week In The Greater Lafayette Area: Chemistry Is Out Of This World!, Daniela Mesa Sanchez, Jessica Callus, Daisy Unsihuay
Engagement & Service-Learning Summit
National Chemistry Week (NCW), an outreach program initiated by the American Chemical Society (ACS), encourages scientists to bring their love of chemistry to the community. The Plutonium Chapter (Purdue University) of Iota Sigma Pi (ISP) organizes an annual celebration of this event in which over 1600 elementary school students are exposed to hands-on experiments related to the annual theme. In 2018, the theme was “Chemistry is Out of This World,” which allowed nearly a 100 volunteers to explore several space-themed experiments with children from three different school districts all over the Greater Lafayette area. Our poster outlines the preparation of …
Thienoisatin Oligomers As N-Type Molecular Semiconductors, Natalie M. Kadlubowski, Xuyi Luo, Jianguo Mei
Thienoisatin Oligomers As N-Type Molecular Semiconductors, Natalie M. Kadlubowski, Xuyi Luo, Jianguo Mei
The Summer Undergraduate Research Fellowship (SURF) Symposium
Organic field effect transistors (OFETs) offer many advantages compared to traditional inorganic transistors, such as flexibility and solution processability. In this study we design and synthesize two thienoisatin-based organic semiconducting small molecules, then investigate their electronic properties in n-type OFETs. To introduce n-type charge transport, electron-withdrawing dicarbonitrile moieties were installed on thienoisoindigo and bis-thienoisatin molecules, which led to a quinoidal conjugation on thienoisoindigo, while maintaining an aromatic conjugation on the bis-thienoisatin. Following the syntheses, the molecules were characterized to determine highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) levels via cyclic voltammetry, as well as any potential …
Electronic Effect Of Platinum Alloy Catalysts On Olefin Hydrogenation Kinetics, Colin Reedy, Jeff Miller, Stephen Purdy
Electronic Effect Of Platinum Alloy Catalysts On Olefin Hydrogenation Kinetics, Colin Reedy, Jeff Miller, Stephen Purdy
The Summer Undergraduate Research Fellowship (SURF) Symposium
Dehydrogenation of alkanes is the first step in transforming light hydrocarbons into liquid fuels and chemicals. This process has traditionally used platinum alloys as catalysts. Alloys are used industrially because they have a greater selectivity than monometallic platinum. Alloying platinum with an inactive promoter modifies the crystalline structure of the surface (geometric effect), and the 5d electrons in platinum responsible for chemistry (electronic effect); both have been suggested to be primarily responsible for dehydrogenation selectivity in platinum alloys. Alloy catalysts have been synthesized using early 3d transition metal promoters with the same Pt3M crystal structure. X-Ray Absorption Spectroscopy …
Examining The Effects Of Amino And Thiolate Ligands On The Reactivity And Selectivity Of Palladium On Carbon In Hydrogenation Reactions, Eric Liu, Christina Li
Examining The Effects Of Amino And Thiolate Ligands On The Reactivity And Selectivity Of Palladium On Carbon In Hydrogenation Reactions, Eric Liu, Christina Li
The Summer Undergraduate Research Fellowship (SURF) Symposium
Heterogeneous catalysts are used widely by chemical and energy industries because they show high reactivity but often suffer from lack of selectivity. On the other hand, ligands are commonly used in homogeneous catalysts to control the reactivity and selectivity; however, the effects of the ligands on the steric and electronic properties of heterogeneous catalysts are less understood. We examine the effects of four different ligands: 1-adamantanethiol, 1-adamantylamine, 1-dodecanethiol, and 1-dodecylamine, for the commercial hydrogenation catalyst palladium on carbon. Hydrogenation reactions are used as a screening tool to see the behavior that the different catalysts exhibit in the presence of unsaturated …
Synthesis Of Healable Organic Semiconductor Through Dioxaborolane Bond, Junchen Liu, William W. Mcnutt, Jianguo Mei
Synthesis Of Healable Organic Semiconductor Through Dioxaborolane Bond, Junchen Liu, William W. Mcnutt, Jianguo Mei
The Summer Undergraduate Research Fellowship (SURF) Symposium
The field of organic semiconductors have gained enormous attention the past few decades. Organic materials offer numerous advantages over their inorganic counterparts. Recently a number of works have demonstrated organic semiconductors with healable properties. We aim to investigate the healable ability of an organic semiconductor by mimicking a vitrimer system through the reversible dioxaborolane bond. Vitrimers are polymers with reversible crosslink system. It has been reported that the use of the borane-oxygen bond as the crosslink showed good mechanical performance. The electrical properties will be inspected for the vitrimer-like polymer. In this report we describe a Diketopyrrolopyrrole base polymer incorporating …
Parallelization Of Molecular Docking Algorithms Using Cuda For Use In Drug Discovery, Brandon Stewart, Jonathan Fine, Gaurav Chopra Phd
Parallelization Of Molecular Docking Algorithms Using Cuda For Use In Drug Discovery, Brandon Stewart, Jonathan Fine, Gaurav Chopra Phd
The Summer Undergraduate Research Fellowship (SURF) Symposium
Traditional drug discovery methodology uses a multitude of software packages to design and evaluate new drug-like compounds. While software packages implement a wide variety of methods, the serial (i.e. single core) implementation for many of these algorithms, prohibit large scale docking, such as proteome-wide docking (i.e. thousands of compounds with thousands of proteins). Several docking algorithms can be parallelized, significantly reducing the runtime of the calculations, thus enabling large-scale docking. Implementing algorithms that take advantage of the distributed nature of graphical processing units (GPUs) via the Compute Unified Device Architecture (CUDA) enables us to efficiently implement massively parallel algorithms. Two …
Exploration Of A Unique Uranium Mediated Carbon-Carbon Radical Coupling Reaction, Zhengjia Tong, Caleb J. Tatebe, John J. Kiernicki, Matthias Zeller, Suzanne C. Bart
Exploration Of A Unique Uranium Mediated Carbon-Carbon Radical Coupling Reaction, Zhengjia Tong, Caleb J. Tatebe, John J. Kiernicki, Matthias Zeller, Suzanne C. Bart
The Summer Undergraduate Research Fellowship (SURF) Symposium
Designing an efficient nuclear fuel cycle has motivated decades of research on aqueous phase uranium chemistry. As such, studies are often limited by the formation of unreactive uranium oxides and/or solubility issues. Carrying out reactions in non-aqueous solvents addresses said problems and enables explorations into previously unattainable reactivity and fundamental properties of uranium. One such feat is the syntheses of uranium alkyls, as they permit research into bond interactions between uranium and carbon. Considering uranium’s oxophilicity, we investigated the relatively understudied uranium(III) alkyls—both their reactivity and reaction mechanism—towards oxygen-containing reagents. In an inert atmosphere, various uranium alkyl complexes were treated …
Temperature-Dependent Exciton Dynamics Of Superacid Treatment In Monolayers Of The Metal Dichalcogenide Mos2, Mingwei Zhou, Long Yuan, Jordan Snaider, Libai Huang
Temperature-Dependent Exciton Dynamics Of Superacid Treatment In Monolayers Of The Metal Dichalcogenide Mos2, Mingwei Zhou, Long Yuan, Jordan Snaider, Libai Huang
The Summer Undergraduate Research Fellowship (SURF) Symposium
To improve optoelectronic semiconductor materials, one of the most efficient research areas is the two-dimensional (2D) transition-metal dichalocogenides (TMDCs). It has been shown that organic nonoxidizing superacid bis(trifluoromethane)sulfonamide (TFSI) treatment of molybdenum disulfide (MoS2) monolayer could uniformly enhance its photoluminescence by more than two orders of magnitude and also extend the lifetime of excitons. This could greatly improve the efficiency of the solar energy usage, but the mechanism behind it has not been fully understood. Extreme low temperatures (approximately 7K), which slow the surface exciton mobility, were applied to investigate the changes of treated MoS2 monolayer surfaces. …
How Strongly Do Oysters Stick?, Nicolás M. Morato, Andrés M. Tibabuzo, Jonathan J. Wilker
How Strongly Do Oysters Stick?, Nicolás M. Morato, Andrés M. Tibabuzo, Jonathan J. Wilker
The Summer Undergraduate Research Fellowship (SURF) Symposium
Biological adhesives are a type of interfacial material that has incredible potential to generate new biomimetic compounds that can replace current strong, but toxic, adhesives. Therefore, a study of the chemical composition and mechanical properties of those bio-adhesives is necessary. However, in the case of oysters, despite known chemical characterization of the adult’s adhesive, there are almost no studies on its mechanical properties. Furthermore, there is no available information on the adhesive properties of spat (oysters in their larvae state). Herein, we present the first mechanical characterization of the spat adhesive, measuring its adhesion strength by hydrodynamic determination using a …
Applying Machine Learning To Computational Chemistry: Can We Predict Molecular Properties Faster Without Compromising Accuracy?, Hanjing Xu, Pradeep Gurunathan, Lyudmila Slipchenko
Applying Machine Learning To Computational Chemistry: Can We Predict Molecular Properties Faster Without Compromising Accuracy?, Hanjing Xu, Pradeep Gurunathan, Lyudmila Slipchenko
The Summer Undergraduate Research Fellowship (SURF) Symposium
Non-covalent interactions are crucial in analyzing protein folding and structure, function of DNA and RNA, structures of molecular crystals and aggregates, and many other processes in the fields of biology and chemistry. However, it is time and resource consuming to calculate such interactions using quantum-mechanical formulations. Our group has proposed previously that the effective fragment potential (EFP) method could serve as an efficient alternative to solve this problem. However, one of the computational bottlenecks of the EFP method is obtaining parameters for each molecule/fragment in the system, before the actual EFP simulations can be carried out. Here we present a …
Mobility Characteristics Of Azithromycin In Soil, Ryan Minter, Jihyun Kim, Linda Lee
Mobility Characteristics Of Azithromycin In Soil, Ryan Minter, Jihyun Kim, Linda Lee
The Summer Undergraduate Research Fellowship (SURF) Symposium
The presence of pharmaceutical and personal care products (PPCPs) in the environment has become a widespread problem in recent decades. Azithromycin, a macrolide antibiotic commonly prescribed for infections in humans, has been detected in waste treatment plant discharge and surface waters across the world. Data on the mobility characteristics of azithromycin in soil is scarce, and further studies must be performed to explore the potential for azithromycin leaching to groundwater or becoming available for plant uptake. In this study, azithromycin sorption isotherms were measured on eight soils varying in pH, organic carbon content, and clay content. Soil was equilibrated with …
Raman Spectroscopy Of Oxygen Evolution Catalysts And Psii Manganese Model Compounds, Sergei Shmakov, Daniel A. Hartzler, Alireza Karbakhsh Ravari, Yulia Pushkar
Raman Spectroscopy Of Oxygen Evolution Catalysts And Psii Manganese Model Compounds, Sergei Shmakov, Daniel A. Hartzler, Alireza Karbakhsh Ravari, Yulia Pushkar
The Summer Undergraduate Research Fellowship (SURF) Symposium
Photosynthesis is the basis of life on earth, and oxygen evolution catalysts are key components of this complicated, yet not fully understood process. Photosystem II, a large membrane bound pigment-protein complex, is the key system that facilitates oxygenic photosynthesis via the oxygen evolving complex (a natural oxygen evolving catalyst). It is a key component in oxygen producing catalysts, which can be used in fields such as energy production and biomimetic catalysts. The oxygen evolution cycle, or Kok cycle going within it is still not studied completely. In this project, we were studying the vibrational (and structural) state of a Manganese …
Effects Of Sintering Parameters On The Microstructure And Tensile Properties Of In Situ (Ti5si3 + Tibw)/Ti6al4v Composites With Two-Scale Network Architecture, Yang Jiao, L. J. Huang, L. Geng
Effects Of Sintering Parameters On The Microstructure And Tensile Properties Of In Situ (Ti5si3 + Tibw)/Ti6al4v Composites With Two-Scale Network Architecture, Yang Jiao, L. J. Huang, L. Geng
The 8th International Conference on Physical and Numerical Simulation of Materials Processing
No abstract provided.
Persistence Of Trace Organic Contaminants From A Commercial Biosolids-Based Fertilizer In Aerobic Soils, Travis A. Banet, Jihyun R. Kim, Michael L. Mashtare
Persistence Of Trace Organic Contaminants From A Commercial Biosolids-Based Fertilizer In Aerobic Soils, Travis A. Banet, Jihyun R. Kim, Michael L. Mashtare
The Summer Undergraduate Research Fellowship (SURF) Symposium
Municipal biosolids are recycled as agricultural fertilizers. Recent studies have raised concerns due to the presence of emerging contaminants in municipal biosolids. Previous research suggests that these contaminants have the potential to reside in biosolids-based fertilizers that are commercially distributed. Use of these products in urban/suburban areas may provide a pathway for these contaminants to enter ecosystems and impact human and environmental health. Soils from Purdue University’s community garden and MiracleGro Potting Mix were chosen to represent commonly used urban/suburban growth media. Triclosan, triclocarban, and methyl parabens were selected as compounds of interest for this study. A heat treated commercial …
Assembly Of Nucleic Acid-Based Nanoparticles By Gas-Liquid Segmented Flow Microfluidics, Matthew L. Capek, Ross Verheul, David H. Thompson
Assembly Of Nucleic Acid-Based Nanoparticles By Gas-Liquid Segmented Flow Microfluidics, Matthew L. Capek, Ross Verheul, David H. Thompson
The Summer Undergraduate Research Fellowship (SURF) Symposium
The development of novel and efficient mixing methods is important for optimizing the efficiency of many biological and chemical processes. Tuning the physical and performance properties of nucleic acid-based nanoparticles is one such example known to be strongly affected by mixing efficiency. The characteristics of DNA nanoparticles (such as size, polydispersity, ζ-potential, and gel shift) are important to ensure their therapeutic potency, and new methods to optimize these characteristics are of significant importance to achieve the highest efficacy. In the present study, a simple segmented flow microfluidics system has been developed to augment mixing of pDNA/bPEI nanoparticles. This DNA and …
Analysis Of The Fabrication Conditions In Organic Field-Effect Transistors, Rachel M. Rahn, Yan Zhao, Jianguo Mei
Analysis Of The Fabrication Conditions In Organic Field-Effect Transistors, Rachel M. Rahn, Yan Zhao, Jianguo Mei
The Summer Undergraduate Research Fellowship (SURF) Symposium
Polymer-based organic field-effect transistors have raised substantial awareness because they enable low-cost, solution processing techniques, and have the potential to be implemented in flexible, disposable organic electronic devices. The performance of these devices is highly dependent on the processing conditions, as well as the intrinsic properties of the polymer. Processing conditions play an important role in semiconductor film formation and device performance. These factors may provide an important link between structure and performance. In this study, an empirical analysis tool, Process Scout, was applied to assess processing factors such as polymer concentration and silicon modification. This sanctioned the creation of …
Studies Of Optical And Electronic Properties Of Nanoparticles For Solar Energy Conversion, Caitlin Kruse, Libai Huang
Studies Of Optical And Electronic Properties Of Nanoparticles For Solar Energy Conversion, Caitlin Kruse, Libai Huang
The Summer Undergraduate Research Fellowship (SURF) Symposium
The higher energy needs for today's technological society requires sustainable and renewable energy source, such as solar energy. This study focuses on using semiconducting quantum dots and fluorescent dyes as light absorbers for solar energy conversion devices such as solar cells. Quantum dots are small nanocrystals (usually 2-10 nm in diameter) with tunable absorbing properties. The smaller the dot, the shorter the wavelength being absorbed. Quantum dots are extremely efficient light absorbers and emitters. Fluorescent dyes have a high quantum yield. In order to examine the energy conversion, cadmium selenide (CdSe) quantum dots and Rhodamine 6G (R6G) dye were spin …
Development Of A Scalable Synthesis Of Hp-Β-Cd Pluronic Polyrotaxanes, Joseph L. Skulsky, Elizabeth A. Slepko, Bradley P. Loren, David H. Thompson
Development Of A Scalable Synthesis Of Hp-Β-Cd Pluronic Polyrotaxanes, Joseph L. Skulsky, Elizabeth A. Slepko, Bradley P. Loren, David H. Thompson
The Summer Undergraduate Research Fellowship (SURF) Symposium
Polyrotaxanes are polymers that have macrocycles threaded onto them, analogous to beads threaded onto a string. These materials are used for a variety of different biomedical applications.1-3 The Thompson group has been developing 2-hydroxypropyl-β-cyclodextrin (HP-β-CD) polyrotaxanes as therapeutics for the treatment of Niemann-Pick Type C (NPC) disease. NPC is a debilitating genetic disorder where cholesterol accumulates in the lysosomes of cells.4 Developing a scalable process is crucial for the advancement of these materials as NPC therapeutics. The goal of this project is to optimize the only protocol for the synthesis of HP-β-CD/Pluronic polyrotaxanes in order to develop a …
Bio-Inspired Composite Hydrogels For Osteochondral Regenerative Engineering, Grant N. Gellert, Liangju Kuang, Chunhui Jiang, Nur P. Damayanti, Joseph Irudayaraj, Meng Deng
Bio-Inspired Composite Hydrogels For Osteochondral Regenerative Engineering, Grant N. Gellert, Liangju Kuang, Chunhui Jiang, Nur P. Damayanti, Joseph Irudayaraj, Meng Deng
The Summer Undergraduate Research Fellowship (SURF) Symposium
Treatment of osteochondral defects encompassing injury or degeneration to both the articular cartilage as well as the underlying subchondral bone presents a significant medical challenge. Current treatment options including autografts and allografts suffer from limited availability and risk of immunogenicity, respectively. The long term goal of this work is to develop an integrated scaffold system for treatment of osteochondral defects via in situ regeneration of bone, cartilage and the bone-cartilage interface. Hydrogels composed of polymer networks swollen in water provide an attractive biomaterial platform for regeneration of cartilage. In the present study, we have developed a novel composite hydrogel consisting …
Synthesis, Characterization, And Thermoelectric Properties Of Radical Siloxanes, Arnold J. Eng, Bryan Boudouris, Edward P. Tomlinson, Martha Emily Hay
Synthesis, Characterization, And Thermoelectric Properties Of Radical Siloxanes, Arnold J. Eng, Bryan Boudouris, Edward P. Tomlinson, Martha Emily Hay
The Summer Undergraduate Research Fellowship (SURF) Symposium
More than half of the annual energy consumption in the United States is lost as waste heat. Polymer-based thermoelectric devices have the potential to utilize this waste heat both sustainably and cost-effectively. Although conjugated polymers currently dominate research in organic thermoelectrics, the potential of using polymers with radical pendant groups have yet to be realized. These polymers have been found to be as conductive as pristine (i.e., not doped) poly(3-hexylthiophene) (P3HT), a commonly-used charge-transporting conjugated polymer. This could yield promising avenues for thermoelectric material design as radical polymers are more synthetically tunable and are hypothesized to have a high Seebeck …
Deconstructing Cation-Pi Interactions: Understanding The Binding Energies Involved With Metal And Aromatic Amino Acid Residues, Jen E. Werner, Lyudmila V. Slipchenko, Yen Bui
Deconstructing Cation-Pi Interactions: Understanding The Binding Energies Involved With Metal And Aromatic Amino Acid Residues, Jen E. Werner, Lyudmila V. Slipchenko, Yen Bui
The Summer Undergraduate Research Fellowship (SURF) Symposium
The Effective Fragment Potential (EFP) method is a computationally efficient technique for describing non-covalent interactions, such as hydrogen bonding and van der Waals forces. Cation-pi interactions are a type of non-covalent interactions and are thought to be important in biological processes, such as permittivity of ion channels. The goal of our work is to establish that the EFP method reliably describes the strength, directionality, and composition of cation-pi interactions. Optimal geometries were found for a series of biologically relevant cations (K+, Li+, Na+, Ca2+, and Mg2+) and aryl moieties appearing …
Using Stable Isotopes To Quantify Nitrogen Fates In Container Plants, Sam Raimann, Greg Michalski, Michael V. Mickelbart
Using Stable Isotopes To Quantify Nitrogen Fates In Container Plants, Sam Raimann, Greg Michalski, Michael V. Mickelbart
The Summer Undergraduate Research Fellowship (SURF) Symposium
Currently, in the agriculture field, it is not yet known the accurate amount of Nitrogen in fertilizer that plants take up. This statistic, known as the Nitrogen Use Efficiency is currently known to be within the 30-50% range (Lea-Cox and Ross, 2001). This is very important figure to know and it is a figure that can be improved, and therefore much time, energy, and resources can be saved. This research project will use concepts involving stable isotopes to examine red maple plant material and the soilless media that the plants were grown in. Three different isotope-labelled fertilizer treatments will be …
Surgical Adhesive From Mussel Mimetic Polymer, Jenna Desousa, Cori Jenkins, Jonathan Wilker
Surgical Adhesive From Mussel Mimetic Polymer, Jenna Desousa, Cori Jenkins, Jonathan Wilker
The Summer Undergraduate Research Fellowship (SURF) Symposium
Injuries involving damaged tissues are currently repaired through an invasive technique involving the use of screws, plates and sutures as support, which can damage these tissues. The biomedical field currently lacks an adhesive that can replace harmful implants. A surgical adhesive can provide a quick and easy alternative, which will minimize the risk of damaging healthy tissue in surgery. Inspiration for such materials can be found by looking at marine mussels as they are able to stick to nearly any surface, even in wet environments. Marine mussels affix themselves to different surfaces using adhesive plaques consisting of various proteins. Polymer …
Evaluating Contaminants Of Emerging Concern In Commercial Biosolid-Based Fertilizers, John Hemmerling, Michael L. Mashtare, Linda S. Lee
Evaluating Contaminants Of Emerging Concern In Commercial Biosolid-Based Fertilizers, John Hemmerling, Michael L. Mashtare, Linda S. Lee
The Summer Undergraduate Research Fellowship (SURF) Symposium
The production and popularity of commercially available biosolid-based fertilizers are increasing because of their economic, environmental, and plant nutrition benefits, particularly in urban and suburban areas. Because biosolid-based fertilizers are derived from waste water treatment plant residuals, we hypothesized that there is the potential for micropollutants to persist in these products. Their presence would be of particular concern due to their potential impact on human and ecological health and risk of bioaccumulation. This study involves quantifying contaminants of emerging concern in three biosolid-based fertilizers, and 2 non-biosolid-based fertilizers, a composted animal manure and an organic compost. Our extraction method employed …
Optimization Of Polymer Separation By Gradient Polymer Elution Chromatography, Gideon R. Liem, Linda Nien-Hwa Wang
Optimization Of Polymer Separation By Gradient Polymer Elution Chromatography, Gideon R. Liem, Linda Nien-Hwa Wang
The Summer Undergraduate Research Fellowship (SURF) Symposium
High Performance Liquid Chromatography (HPLC) has been a versatile separation method for polymers for many years. Analysis of different polymers by HPLC is typically done by utilizing the differential solubility of the polymers by mixing a good solvent and an anti-solvent in various compositions. This method is called Gradient Polymer Elution Chromatography (GPEC). While GPEC has been used extensively, it commonly uses a linear gradient to separate components. Linear solvent gradients consume a lot of solvent and take a relatively long time (> 30 minutes) to complete. The goal of this study is to develop a step gradient from a …
Investigating Intermolecular Interactions In Crystalline Aspirin Using Cdft, Nicholas Turner, Tonglei Li, Mingtao Zhang
Investigating Intermolecular Interactions In Crystalline Aspirin Using Cdft, Nicholas Turner, Tonglei Li, Mingtao Zhang
The Summer Undergraduate Research Fellowship (SURF) Symposium
Drugs today are widely administered in their crystalline form, namely via tablets and capsules. The crystal structure of a drug molecule affects important drug qualities such as solubility, bioavailability, shelf life, and compaction properties. In order to form a basis for crystal structure prediction, it is necessary to first understand how intermolecular interactions cause molecules to pack in certain ways. Being able to predict and perhaps even control a drug molecule’s crystal structure will lead to the development of higher quality drugs that perform more consistently. Scientists and engineers do not fully understand the reasons for a molecule assuming a …
Investigation Of Major Intermolecular Interactions In 7,8-Dihydrobenzo(K)Phenanthridin-6(5h)-One Crystal Using Quantum Calculations And Crystallographic Visualization Programs, Zhiwei Liao, Tonglei Li, Mingtao Zhang
Investigation Of Major Intermolecular Interactions In 7,8-Dihydrobenzo(K)Phenanthridin-6(5h)-One Crystal Using Quantum Calculations And Crystallographic Visualization Programs, Zhiwei Liao, Tonglei Li, Mingtao Zhang
The Summer Undergraduate Research Fellowship (SURF) Symposium
Currently, tablets and capsules are the most common ways of delivering drugs. The active pharmaceutical ingredients and excipients used to make those tablets and capsules are in their crystalline form generally. However, a single molecule can form multiple different crystal structures because of different packing arrangements of the molecules. These different crystal structures have identical chemical composition but different properties such as solubility, density, stability, etc. This phenomenon is called polymorphism. Occurrence of polymorphism could be a disaster for both patients and pharmaceutical companies, as the drug could lose its efficacy due to changes in properties. Studying intermolecular interactions in …