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Large Scale Computational Methods For Calculating Energies And Energy Densities Of Large Systems

UCLA Researchers in the Department of Chemistry have developed a new approach for evaluating density functional theory (DFT) energies for studying properties of condensed phase, biological and molecular systems.

Synthesis of Lipobactins and Teixobactin Analogues – New Antimicrobial Compositions against Gram-Positive Bacteria

With the discovery of penicillin in the 1940’s, many scientists proclaimed the defeat of infectious diseases which had plagued mankind. However, the remarkable healing power of antibiotics unfortunately invited widespread and indiscriminate use of antibiotics. This misuse and overuse of antibiotics has led to the dramatic rise in antibiotic resistant bacterial strains and increased healthcare costs.

Chemically Modified Surfaces With Self Assembled Aromatic Functionalities

The invention is a method for mild and facile chemical modification of electroactive surfaces that permits tailoring of their physical properties and protects against corrosion.

Universal Coating Compound

Polydimethyl siloxane (PDMS) has many characteristics that make it the most popular candidate for producing organ-on-a-chip devices or mirco-physiological systems (MPS) devices. After crosslinking, PDMS has shown to be biologically compatible and amenable to many standard cell culture techniques due to it’s transparency, oxygen permeability, and low auto-fluorescence. However, due to PDMS’s hydrophobicity, molecules that are also hydrophobic partition into the PDMS to produce unpredictable concentrations in cell and media channels making it impossible to predict the actual dosing concentrations for drug investigations. This unpredictability is an obstacle for using organ-on-a-chip devices as screens for drug candidates in discovery stages.   Researchers at UC Berkeley have developed a simple coating procedure that allows the formation of substrate independent (universal) coatings. The researchers identified a novel compound able to form stable coatings that outperformed existing dip-coating precursor molecules in their ability to prevent absorbance of small molecules into a variety of organic and inorganic polymers, such as PDMS. 

Novel Synthesis of 2,5-Dimethylfuran from 5 (Chloromethyl)furfural

Researchers at the University of California Davis have developed an efficient synthesis of 2,5-dimethylfuran (DMF) from 5 (chloromethyl)furfural (CMF), a renewable platform chemical that can be produced under mild conditions and in high yields from sugars, cellulose, or directly from raw biomass.

Radioactive Soft Tissue Filler For Brachytherapy

The invention is a radioactive gel for treatment of soft tissue cancers. This compliant, biocompatible gel infused with radioactive elements is meant to provide cosmetic tissue restoration as it fills out cavities resulting from tumor removal (e.g. lumpectomies). Once in the cavity, the material delivers precisely dosaged and localized radiation therapy (also known as brachytherapy) to the affected tissues around it.

Spinodal-Based Co-Continuous Composites For High Performance Battery Electrodes

This is a method for creating a high performance battery electrode that provides better performance, is highly tunable for different electrochemical applications, and has the capacity for greater total energy storage than the current state of the art.

Salmonella-Based Gene Delivery Vectors and their Preparation

Nucleic acid-based gene interference technologies, including ribozymes and small interfering RNAs (siRNAs), represent promising gene-targeting strategies for specific inhibition of mRNA sequences of choice. A fundamental challenge to use nucleic acid-based gene interfering approaches for gene therapy is to deliver the gene interfering agents to appropriate cells in a way that is tissue/cell specific, efficient and safe. Many of the currently used vectors are based on attenuated or modified viruses, or synthetic vectors in which complexes of DNA, proteins, and/or lipids are formed in particles, and tissue-specific vectors have been only partially obtained by using carriers that specifically target certain cell types. As such, efficient and targeted delivery of M1GS sequences to specific cell types and tissues in vivo is central to developing this technology for gene targeting applications. Invasive bacteria, such as Salmonella, possess the ability to enter and transfer genetic material to human cells, leading to the efficient expression of transferred genes. Attenuated Salmonella strains have earlier been shown to function as a carrier system for delivery of nucleic acid-based vaccines and anti-tumor transgenes. Salmonella-based vectors are low cost and easy to prepare. Furthermore, they can be administrated orally in vivo, a non-invasive delivery route with significant advantage. Thus, Salmonella may represent a promising gene delivery agent for gene therapy. Scientists at UC Berkeley have developed a novel attenuated strain of Salmonella, SL101, which exhibited high gene transfer activity and low cytotoxicity/pathogenicity while efficiently delivering ribozymes, for expression in animals. Using MCMV infection of mice as the model, they demonstrated that oral inoculation of SL101 in animals efficiently delivered RNase P-based ribozyme sequence into specific organs, leading to substantial expression of ribozyme and effective inhibition of viral infection and pathogenesis. This strategy could easily be adopted deliver other gene targeting technologies.

Z-Scheme Microbial Photoelectrochemical System (Mps) For Wastewater-To-Chemical Fuel Conversion

With the drastic increase of human population, there is an ever-growing demand for energy and clean water for the continuous economic growth and suitable inhabitation on earth. Over the years, federal government has applied distinct strategies to address these two needs separately; the municipal wastewater is collected by local wastewater plants for purification and subsequent reuse as reclaimed water, while the energy source is mainly based on natural gas, and crude oil. Apparently, these two strategies are decoupled. Millions tons of wastewater is produced from industrial and agricultural operations each year and about 25 billion US dollars are spent annually for wastewater treatment in the United States alone. Meanwhile, the use of natural gas/petroleum generates a lot of greenhouse gas and toxic chemicals, which poses a serious threat to the environment, and also leads to additional cost to treat the pollution. There is urgent need to employ energy-efficient processes for wastewater treatment, and simultaneously recover the “wasted energy” contained as organic matter in wastewater.

New Borylated Heterocycles: Indoles, Isoxazoles, Lactones, and Benzofurans, and the Methods to Make Them (related to UC Case 2013-921)

Boron building blocks play a key role in modern organic chemistry, especially in drug design and materials synthesis. Methods to generate heterocycles and borylated compounds in the same synthetic step are largely unknown; the ability to do both increases efficiency and rapidly builds molecular complexity while providing access to previously unavailable building blocks.

Self-Assembled, Molecular Auxetic Materials

When a material is compressed in one direction, it usually tends to expand in other directions. Poisson's ratio is a measure of this effect; it is the fraction of expansion divided by the fraction of compression. By calculation the Poisson's ratio cannot be less than -1.0 or greater than 0.5. Materials that have a positive Poisson's ratio easily undergo go shape changes but not volume changes. For example, when a rubber band is stretched, it becomes noticeably thinner without changing its volume. The class of material with negative Poisson's ratio is known as auxetics, aka anti-rubber or dilational materials. They have a hinge-like network structure. When compressed they tend to shrink, become more square and thicker (fatter in cross section when stretched), such as Gore-Tex and paper.

Enhancing Photoluminescence Quantum Yield for High Performance Optoelectrics

Surface defects dominate the behavior of minority carriers in semiconductors and optoelectronic devices. Photoluminescence quantum yield (QY), which dictates efficiency of optoelectrics such as LEDs, lasers, and solar cells, is extremely low in materials with a large number of surface defects. Researchers at UC Berkeley and Lawrence Berkeley National Laboratory have developed a bis(trifluoromethane) sulfonamide (TFSI) solution for passivation/repair of surface defects in 2D transition metal dichalcogenide (TMDC). This air-stable solution-based chemical treatment provides unmatched photoluminescence QY enhancement to values near 100% without changing the surface morphology. The treatment eliminates defect-mediated non-radiative recombination, which eliminates the low performance limit of TMDC and enhances its minority carrier lifetime. This novel development can address surface passivation in numerous semiconductors which will lead to highly efficient light emitting diodes, lasers and solar cells based on 2D materials.

Chemoenzymatic Synthesis Of Acyl Coenzyme-A Molecules

Acyl-CoAs is involved in both primary and secondary metabolism; it is an important intermediate molecule for in vitro enzymatic assays in research. Current chemical methods to generate acyl-CoAs rely on chemical ligation of carboxylic acids to commercially available coenzyme A molecule by the use of peptide coupling reagents. These couplings are inefficient and the final product is hard to purify. This process of acyl-CoA synthesis is therefore expensive.

High Affinity CYP3A4 Inhibitors

Cytochrome P450 3A4 (CYP3A4) is a key metabolizing enzyme that regulates the oxidation and clearance of most drugs. The inhibition of this enzyme may be useful in improving the efficacy of drug cocktails and the ability to give lower, less toxic doses of drugs. The development of new CYP3A4 inhibitors with high affinity and specificity is described.

Screening Method to Identify Inhibitors Of Microbial Sulfate Reduction

The selective perturbation of complex microbial ecosystems to predictably influence outcomes in engineered and industrial environments remains a grand challenge for geo-microbiology. In some industrial ecosystems, such as oil reservoirs, sulfate reducing microorganisms (SRM) produce hydrogen sulfide, which is toxic, explosive and corrosive. Despite an economic cost of sulfidogenesis in the order of billions of US dollars per year, there has been minimal exploration of the chemical space of possible inhibitory compounds, and very little work has quantitatively assessed the selectivity of putative souring treatments.   Researchers at the University of California, Berkeley have developed a high-throughput screening strategy to identify potent and selective inhibitors of SRM, quantitatively rank them, and identify synergistic interactions between diverse inhibitors. The high-throughput (HT) approach we developed can be readily adapted to target SRM in diverse environments and similar strategies could be used to quantify the potency and selectivity of inhibitors of a variety of microbial metabolisms. Our findings and approach are relevant to efforts to engineer environmental ecosystems and also to understand the role of natural gradients in shaping microbial niche space.

Bioeletrochemical Oxygen Production From Perchlorate (C1O4-)

Perchlorate has been directly detected at two landing sites on Mars at concentrations between 0.5-1%, inferred at two more, and total abundances of chlorine has been measured from orbit. These independent lines of evidence indicate that large quantities of perchlorate could be globally distributed in the surface regolith of Mars, and could be used as a resource for human exploration and survival. For example, a daily supply of oxygen for one astronaut (40 liters) could be obtained from the perchlorate found in 60 kilograms of regolith.   UC Berkeley researchers have shown that the extraction of perchlorate-laden rock can be done using simple electrochemistry and enzymatic reduction. They have developed a device on the basis of these principles, and in proof-of-principle studies shown it to be capable of producing about 2 millimoles (45 milliliters) of pure oxygen from 1 millimole of perchlorate.  

System and Apparatus for Energy Storage

Lithium ion (Li-ion) battery technology is expected to grow to a $30B industry in the next 5 to 10 years. This growth is largely driven by the introduction of electric vehicles which reached one million plug-in electric vehicles globally in 2015. Achieving high power densities in the most energy dense battery technologies like Li-ion is a challenge because they rely on slow solid-state ion diffusion and complex chemical transformations to store high energy densities. Pure Li metal anodes have been investigated to boost battery energy density but problems remain with dendrite formation. To address these challenges, researchers at UC Berkeley are investigating metal/electrode material combinations to enhance the capacity and reversibility of hybrid battery technologies involving metal deposition. The investigators have demonstrated a unique hybrid battery cell based on metal oxide electrodes and electrolyte solution, resulting in maintained energy densities and high average areal power deliveries, whether charged for seconds or hours.

Mixed Magnesium/Lithium Carba-Carba-Closo-Dodecaborate

Background: With the revolution of rechargeable technologies - especially the impact electrical vehicles are making - the current total battery demands of 70MWh is expected to reach 180,000MWh in 2025. Lithium (Li) is the most heavily used battery material and although it performs well, it is not earth abundant thus very expensive. The most recent alternative to Li rechargeable batteries is the Aluminum rechargeable battery that has optimal recharging properties but still has its limitations in carrying a high voltage.  Brief Description: UCR researchers have experimented with Magnesium (Mg) batteries and discovered a novel halide-free electrolyte mixture that enhances energy capacity and charge-discharge cycle stability. Most importantly, it can withstand an exceptional high voltage of 4.6V in comparison to 3.7V found in Li batteries. The electrolyte materials they have synthesized could potentially increase the power per charge by a 3-fold. Use of Mg will not only improve such electrochemical stability but its earth-abundance will prove it to be a cost-efficient option.

A Rechargeable Battery With Aluminum Negative Electrode And Chevrel Phase Molybdenum Sulfide Positive Electrode

Background: Lithium-ion batteries are the current poster-child for energy storage and grid applications, capturing a decent portion of the $74B global battery market. However, lithium has limited long-term utility and a heavily inflated price at $40 per pound. With the US being the 2nd largest energy consumers and its battery market growing annually at 8%, there is a high demand for a more dependable, robust and cost-effective rendition of battery technology.  Brief Description: Aluminum (Al) is a more abundant and cheaper alternative at only $0.85 per pound. UCR researchers have developed a rechargeable aluminum battery prototype comprised of novel intercalating cathode and electrolyte solution formulas. High intercalation (reversibility) allows the battery to recharge but existing rechargeable Al batteries have been unable to reach optimum reversibility nor maintain favorable energy densities. This enhanced prototype significantly improves energy capacity and charge-discharge cycle stability as well.

Oxidative CH Activation of Non-Activated Alkanes Using Metal-Organic Frameworks (MOFs) as Catalysts

UCLA researchers in the Department of Chemistry and Biochemistry have developed two novel organic framework-based catalysts used in CH activation during the process of converting methane into acetic acid. These catalysts demonstrate high efficiency and specificity, combined with the great chemical stability and reproducibility seen with organic framework materials.

Design and Synthesis of New Metal-Organic Frameworks (MOFs) With Unique Topologies

UCLA researchers in the Department of Chemistry and Biochemistry have developed a series of Metal-Organic Frameworks (MOFs) with unique topologies, structures, and pore sizes, thereby, making these materials more versatile in applications such as gas storage and separation.

Catalytic Coupling Reactions Using Frameworks with Open-Metal-Sites

UCLA researchers in the Department of Chemistry and Biochemistry have developed a group of novel organic framework-based catalysts used in coupling reactions. These catalysts demonstrate high efficiency and specificity, combined with the great chemical stability and reproducibility seen with organic framework materials.

Reversible Ethylene Oxide Capture in Metal Organic Frameworks (MOFs)

UCLA researchers in the Department of Chemistry and Biochemistry have devised a method to separate and purify gases such as ethylene oxide from gaseous mixtures using functionalized and porous metal-organic, covalent-organic, and zeolitic-imidazolate frameworks.

Reversible Hydrogen Storage Using Metal-Organic Frameworks (MOFs)

UCLA researchers in the Department of Chemistry and Biochemistry have demonstrated the ability of functionalized zeolitic imidazolate frameworks (ZIFs) and covalent organic frameworks (COFs) to store significant amounts of hydrogen gas in a safe and practical manner, with ten-fold greater storage capacity compared to other methods.

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