Posts belonging to Category Computational chemistry



Lab-grown Diamonds

This shiny, sparkly diamond was made inside a laboratory – but it has the same chemical makeup as its counterpart found deep inside the earth.

CLICK ON THE IMAGE TO ENJOY THE VIDEO

All the composition is exactly the same. It is a real diamond. What we’ve done is we’ve just taken what’s happened in nature and just put it in a lab,” said  Kelly Good, Director of Marketing of Pure Grown Diamonds.

Essentially, all diamonds are carbon. And inside a laboratory, scientists are using a method called microwave plasma chemical vapour deposition to grow the stones from a diamond seed. They do it by creating a plasma ball made of hydrogen inside a growth chamber. Methane, which is a carbon source, is added. The carbon mix rains down on the diamond seeds, layer by layer, creating a large, rough diamond that is cut and polished. The process takes about 10 to 12 weeks. Marketers tout the lab-grown diamonds as an eco-friendly, conflict-free alternative to mined diamonds. “Our consumer is millennials, anybody who is getting engaged are really buying the lab-grown diamonds. They also like the fact of the environmental aspect of it. That it’s grown in a greenhouse. There is less soil being moved. We have a less carbon footprint,” explains Kelly Good.

While similar in appearance, there are differences. David Weinstein, Executive Director of the International  Gemological Institute (New York), comments: “I have a crystal, a diamond and I’m looking at it and I see a peridot crystal, a green peridot crystal, I know right away, this wasn’t created in a machine. So the inclusions can really be very telling as to what the origins of the material is. And that’s what our gemologists look for.”
While lab-grown gems have been around for decades, but it’s only recently that the science and technology have made it possible to grow large, gem quality stones. And according to a report by Morgan Stanley, the lab-grown diamond market could grow by about 15 percent by the year 2020.

Source: http://www.reuters.com/

How To Clean Nuclear Waste

Cleaning up radioactive waste is a dangerous job for a human. That’s why researchers at the University of  Manchester are developing robots that could do the job for us. Five years ago, in 2011, a major earthquake and tsunami devastated the east coast of Japan, leading to explosions and subsequent radiation release at the Fukushima Daiichi Nuclear Power Station. The fuel in three of the reactors is believed to have melted, causing a large amount of contaminated water on site.

This is still to be dealt with today – which isn’t too surprising, given that the clean-up of Chernobyl is still underway 30 years after the infamous nuclear accident took place. After the accident at Chernobyl, where an extremely high level of radiation was released, workers had to be sent into areas to which you wouldn’t want to send a human being. For the safety of others, they entered the plant to survey its condition, extinguish fires and manually operate equipment and machinery – all in an environment that endangered their lives. The challenge in dismantling the site at Fukushima is the residual radiation level. In the surrounding areas levels have fallen significantly; in some places (still off limits to former residents) radiation levels actually aren’t very different from natural background levels in certain other parts of the world. But in the reactor itself a person would receive a lethal dose of radiation almost instantly.

CLICK ON THE IMAGE TO ENJOY THE VIDEO

At Fukushima, many of the instrumentation systems, such as reactor-water level and reactor pressure, were lost in the incident. This made assessing the integrity of the plant extremely difficult as you couldn’t send people to go and look at it,” explains Professor Barry Lennox, who, alongside Dr Simon Watson at The University of Manchester, is working to find another way of getting access to such dangerous places: by using robots. Professor Lennox and Dr Watson are part of a team working to adapt robots to help clean up Fukushima. They’re developing an underwater remote-operated vehicle – the AVEXIS – to help identify highly radioactive nuclear fuel that is believed to be dispersed underwater in the damaged reactor. The robot is already aiding decommissioning efforts at Sellafield, where it will swim around the ponds storing legacy waste to map and monitor the conditions within them.

Source: https://www.manchester.ac.uk/

How To Charge Lithium Batteries 20 Times Faster

A touch of asphalt may be the secret to high-capacity lithium metal batteries that charge 10 to 20 times faster than commercial lithium-ion batteries, according to Rice University scientists. The Rice lab of chemist James Tour developed anodes comprising porous carbon made from asphalt that showed exceptional stability after more than 500 charge-discharge cycles. A high-current density of 20 milliamps per square centimeter demonstrated the material’s promise for use in rapid charge and discharge devices that require high-power density.

Scanning electron microscope images show an anode of asphalt, graphene nanoribbons and lithium at left and the same material without lithium at right. The material was developed at Rice University and shows promise for high-capacity lithium batteries that charge 20 times faster than commercial lithium-ion batteries

The capacity of these batteries is enormous, but what is equally remarkable is that we can bring them from zero charge to full charge in five minutes, rather than the typical two hours or more needed with other batteries,” Tour said.

The Tour lab previously used a derivative of asphalt — specifically, untreated gilsonite, the same type used for the battery — to capture greenhouse gases from natural gas. This time, the researchers mixed asphalt with conductive graphene nanoribbons and coated the composite with lithium metal through electrochemical deposition. The lab combined the anode with a sulfurized-carbon cathode to make full batteries for testing. The batteries showed a high-power density of 1,322 watts per kilogram and high-energy density of 943 watt-hours per kilogram.

Testing revealed another significant benefit: The carbon mitigated the formation of lithium dendrites. These mossy deposits invade a battery’s electrolyte. If they extend far enough, they short-circuit the anode and cathode and can cause the battery to fail, catch fire or explode. But the asphalt-derived carbon prevents any dendrite formation.

The finding is reported in the American Chemical Society journal ACS Nano.

Source: http://news.rice.edu/

How To Track Blood Flow In Tiny Vessels

Scientists have designed gold nanoparticles, no bigger than 100 nanometres, which can be coated and used to track blood flow in the smallest blood vessels in the body. By improving our understanding of blood flow in vivo the nanoprobes represent an opportunity to help in the early diagnosis of diseaseLight microscopy is a rapidly evolving field for understanding in vivo systems where high resolution is required. It is particularly crucial for cardiovascular research, where clinical studies are based on ultrasound technologies which inherently have lower resolution and provide limited information.

The ability to monitor blood flow in the sophisticated vascular tree (notably in the smallest elements of the microvasculaturecapillaries) can provide invaluable information to understand disease processes such as thrombosis and vascular inflammation. There are further applications for the improved delivery of therapeutics, such as targeting tumours.

Currently, blood flow in the microvasculature is poorly understood. Nanoscience is uniquely placed to help understand the processes happening in the micron-dimensioned vessels. Designing probes to monitor blood flow is challenging because of the environment; the high protein levels in plasma and the high red blood cell concentrations are detrimental to optical imaging. Conventional techniques rely on staining red blood cells, using organic dyes with short-lived usage due to photobleaching, as the tracking motif. The relatively large size of the red blood cells (7-8 micrometres), which are effectively the probes, limits the resolution in imaging and analysis of flow dynamics of the smallest vessels which are of a similar width. Therefore, to have more detailed resolution and information about the blood flow in the microvasculature, even smaller probes are required.

The key to these iridium-coated nanoparticles lies in both their small size, and in the characteristic luminescent properties. The iridium gives a luminescent signal in the visible spectrum, providing an optical window which can be detected in blood. It is also long-lived compared to organic fluorophores, while the tiny gold particles are shown to be ideal for tracking flow and detect clearly in tissues“, explains Professor Zoe Pikramenou, from the School of Chemistry at  the University of Birmingham.

The findings have been published in the journal Nanomedicine.

Source: https://www.birmingham.ac.uk/

How To Extract Hydrogen Fuel from Seawater

It’s possible to produce hydrogen to power fuel cells by extracting the gas from seawater, but the electricity required to do it makes the process costly. UCF researcher Yang Yang from the University of Central Florida (UCF)  has come up with a new hybrid nanomaterial that harnesses solar energy and uses it to generate hydrogen from seawater more cheaply and efficiently than current materials. The breakthrough could someday lead to a new source of the clean-burning fuel, ease demand for fossil fuels and boost the economy of Florida, where sunshine and seawater are abundant. Yang, an assistant professor with joint appointments in the University of Central Florida’s NanoScience Technology Center and the Department of Materials Science and Engineering, has been working on solar hydrogen splitting for nearly 10 years.

It’s done using a photocatalyst – a material that spurs a chemical reaction using energy from light. When he began his research, Yang focused on using solar energy to extract hydrogen from purified water. It’s a much more difficulty task with seawater; the photocatalysts needed aren’t durable enough to handle its biomass and corrosive salt.

We’ve opened a new window to splitting real water, not just purified water in a lab,” Yang said. “This really works well in seawater.”

As reported in the journal Energy & Environmental Science, Yang and his research team have developed a new catalyst that’s able to not only harvest a much broader spectrum of light than other materials, but also stand up to the harsh conditions found in seawater.

 

Source: https://today.ucf.edu/

Paper Supercapacitor

By coating ordinary paper with layers of gold nanoparticles and other materials, researchers have fabricated flexible paper supercapacitors that exhibit the best performance of any textile-type supercapacitor to date. In particular, the paper supercapacitors address one of the biggest challenges in this area, which is to achieve a high energy density in addition to an already high power density, since both properties are essential for realizing high-performance energy-storage devices. In the future, flexible paper supercapacitors could be used in wearable electronics for biomedical, consumer, and military applications. The researchers, led by Seung Woo Lee at the Georgia Institute of Technology and Jinhan Cho at Korea University, have published a paper on the flexible paper supercapacitor electrodes in a recent issue of Nature Communications. As energy-storage devices, supercapacitors have several advantages over batteries, such as a higher power density, rapid charge/discharge rate, and longer lifetime, yet they lag behind batteries in energy density (the amount of energy that can be stored in a given amount of space). Although several methods have been attempted to improve the energy density of paper supercapacitors by coating them with various conductive materials, often these methods have the drawback of reducing the power density.

The paper electrodes based on layer-by-layer-assembled metal nanoparticles exhibit metal-like electric conductivity, paper-like mechanical properties, and a large surface area without any thermal treatment and/or mechanical pressing,” explains coauthor Yongmin Ko at Korea University. “The periodic insertion of metal nanoparticles within high-energy nanoparticle-based paper electrodes could resolve the critical tradeoff in which an increase in the loading amount of materials to enhance the energy density of supercapacitors decreases the power density.”
Tests  showed that the flexible paper supercapacitors had a maximum capacitance that is higher than any previously reported textile-based supercapacitor. In addition, the new devices exhibits an excellent capacity retention, demonstrated by a 90% capacity retention after 5,000 bending cycles.

Source: http://me.gatech.edu/

Renewable Fuel From Water

Physicists at Lancaster University (in UK) are developing methods of creating renewable fuel from water using quantum technologyRenewable hydrogen can already be produced by photoelectrolysis where solar power is used to split water molecules into oxygen and hydrogen. But, despite significant research effort over the past four decades, fundamental problems remain before this can be adopted commercially due to inefficiency and lack of cost-effectivenessDr Manus Hayne  from the Department of Physics said: “For research to progress, innovation in both materials development and device design is clearly needed.

The Lancaster study, which formed part of the PhD research of Dr Sam Harrison, and is published in Scientific Reports, provides the basis for further experimental work into the solar production of hydrogen as a renewable fuel. It demonstrates that the novel use of nanostructures could increase the maximum photovoltage generated in a photoelectrochemical cell, increasing the productivity of splitting water molecules.

To the authors’ best knowledge, this system has never been investigated either theoretically or experimentally, and there is huge scope for further work to expand upon the results presented here,” said Dr Haynes. “Fossil-fuel combustion releases carbon dioxide into the atmosphere, causing global climate change, and there is only a finite amount of them available for extraction. We clearly need to transition to a renewable and low-greenhouse-gas energy infrastructure, and renewable hydrogen is expected to play an important role.

Fossil fuels accounted for almost 90% of energy consumption in 2015, with absolute demand still increasing due to a growing global population and increasing industrialisationPhotovoltaic solar cells are currently used to convert sunlight directly into electricity but solar hydrogen has the advantage that it is easily stored, so it can be used as and when needed. Hydrogen is also very flexible, making it highly advantageous  for remote communities. It can be converted to electricity in a fuel cell, or burnt in a boiler or cooker just like natural gas. It can even be used to fuel aircraft.

Source: http://www.lancaster.ac.uk/

Nanogels For Heart Attack Patients

Heart disease and heart-related illnesses are a leading cause of death around the world, but treatment options are limited. Now, one group reports in ACS Nano that encapsulating stem cells in a nanogel could help repair damage to the heart.

Myocardial infarction, also known as a heart attack, causes damage to the muscular walls of the heart. Scientists have tried different methods to repair this damage. For example, one method involves directly implanting stem cells in the heart wall, but the cells often don’t take hold, and sometimes they trigger an immune reaction. Another treatment option being explored is injectable hydrogels, substances that are composed of water and a polymer. Naturally occurring polymers such as keratin and collagen have been used but they are expensive, and their composition can vary between batches. So Ke Cheng, Hu Zhang, Jinying Zhang and colleagues wanted to see whether placing stem cells in inexpensive hydrogels with designed tiny pores that are made in the laboratory would work.

The team encapsulated stem cells in nanogels, which are initially liquid but then turn into a soft gel when at body temperature. The nanogel didn’t adversely affect stem cell growth or function, and the encased stem cells didn’t trigger a rejection response. When these enveloped cells were injected into mouse and pig hearts, the researchers observed increased cell retention and regeneration compared to directly injecting just the stem cells. In addition, the heart walls were strengthened. Finally, the group successfully tested the encapsulated stem cells in mouse and pig models of myocardial infarction.

Source: https://www.acs.org/
A
ND
https://global.ncsu.edu/

Nano Robots Build Molecules

Scientists at The University of Manchester have created the world’s first ‘molecular robot’ that is capable of performing basic tasks including building other molecules.

The tiny robots, which are a millionth of a millimetre in size, can be programmed to move and build molecular cargo, using a tiny robotic arm.

Each individual robot is capable of manipulating a single molecule and is made up of just 150 carbon, hydrogen, oxygen and nitrogen atoms. To put that size into context, a billion billion of these robots piled on top of each other would still only be the same size as a single grain of salt. The robots operate by carrying out chemical reactions in special solutions which can then be controlled and programmed by scientists to perform the basic tasks.

In the future such robots could be used for medical purposes, advanced manufacturing processes and even building molecular factories and assembly lines.

All matter is made up of atoms and these are the basic building blocks that form molecules. Our robot is literally a molecular robot constructed of atoms just like you can build a very simple robot out of Lego bricks, explains Professor David Leigh, who led the research at University’s School of Chemistry. “The robot then responds to a series of simple commands that are programmed with chemical inputs by a scientistIt is similar to the way robots are used on a car assembly line. Those robots pick up a panel and position it so that it can be riveted in the correct way to build the bodywork of a car. So, just like the robot in the factory, our molecular version can be programmed to position and rivet components in different ways to build different products, just on a much smaller scale at a molecular level.”

The research has been published in Nature.

Source: http://www.manchester.ac.uk/

New Treatment To Kill Cancer

Raise your hand if you haven’t been touched by cancer,” says Mylisa Parette to a roomful of strangers. Parette, the research manager for Keystone Nano (KN), has occasional opportunities to present her company’s technologies to business groups and wants to emphasize the scope of the problem that still confronts society. “It’s easier to see the effects of cancer when nobody raises their hand,” she says. Despite 40 years of the War on Cancer, one in two men and one in three women will be diagnosed with the disease at some point in their lifetime. Parette and her Keystone Nano colleagues are working on a new approach to cancer treatment. The company was formed from the collaboration of two Penn State faculty members who realized that the nanoparticle research that the one was undertaking could be used to solve the drug delivery problems that the other was facing.

Mark Kester, a pharmacologist at Penn State College of Medicine in Hershey, was working with a new drug that showed real promise as a cancer therapy but that could be dangerous if injected directly into the bloodstream. Jim Adair, a materials scientist in University Park, was creating nontoxic nanoparticles that could enclose drugs that might normally be toxic or hydrophobic and were small enough to be taken up by cells.

The two combined their efforts and, licensing the resulting technology from Penn State, they joined with entrepreneur Jeff Davidson, founder of the Biotechnology Institute and the Pennsylvania Biotechnology Association, to form Keystone Nano. The new company’s first hire was Parette, whose job is to translate the lab-scale technology into something that can be ramped up to an industrial scale, and to prepare that technology for FDA approval leading to clinical trials.

Davidson, Parette, and KN’s research team work out of the Zetachron building, a long, one-story science incubator a mile from Penn State’s University Park campus. Operated by the Centre County Industrial Development Corporation, the building was originally the home of the successful Penn State spin-out company that gave it its name. A second Keystone Nano lab was recently opened in the Hershey Center for Applied Research, a biotech incubator adjacent to Penn State College of Medicine.

Our excitement is that we think our technology has shown efficacy in a whole range of animal models,” Davidson, Keystone CEO, remarks during a recent meeting in the shared conference room at Zetachron. “We understand the method of action, the active ingredient. We think it has every chance of being useful in treating disease. Our question is, how do we push this forward from where we are today to determining, one way or another, that it really does work?

Keystone Nano is pioneering two approaches to cancer therapy, both of which rely on advances in nanotechnology to infiltrate tumors and deliver a therapeutic agent. The approach nearest to clinical trials is a ceramide nanoliposome, or what Davidson calls a “nano fat ball around an active ingredient.” Kester, in whose lab the approach was developed, thinks of it as a basketball with a thick bilayer coating that contains 30 percent active ceramide and a hollow interior that can hold another cancer drug.

Source: http://news.psu.edu/

Skin Patches Melt Fat

Researchers have devised a medicated skin patch that can turn energy-storing white fat into energy-burning brown fat locally while raising the body’s overall metabolism. The patch could be used to burn off pockets of unwanted fat such as “love handles” and treat metabolic disorders, such as obesity and diabetes, according to researchers at Columbia University Medical Center (CUMC) and the University of North Carolina. Humans have two types of fat. White fat stores excess energy in large triglyceride droplets. Brown fat has smaller droplets and a high number of mitochondria that burn fat to produce heat. Newborns have a relative abundance of brown fat, which protects against exposure to cold temperatures. But by adulthood, most brown fat is lost.

For years, researchers have been searching for therapies that can transform an adult’s white fat into brown fat—a process named browning—which can happen naturally when the body is exposed to cold temperatures—as a treatment for obesity and diabetes.

CLICK ON THE IMAGE TO ENJOY THE VIDEO

There are several clinically available drugs that promote browning, but all must be given as pills or injections,” said study co-leader Li Qiang, PhD, assistant professor of pathology & cell biology at Columbia. “This exposes the whole body to the drugs, which can lead to side effects such as stomach upset, weight gain, and bone fractures. Our skin patch appears to alleviate these complications by delivering most drugs directly to fat tissue.

To apply the treatment, the drugs are first encased in nanoparticles, each roughly 250 nanometers (nm) in diameter—too small to be seen by the naked eye. (In comparison, a human hair is about 100,000 nm wide.) The nanoparticles are then loaded into a centimeter-square skin patch containing dozens of microscopic needles. When applied to skin, the needles painlessly pierce the skin and gradually release the drug from nanoparticles into underlying tissue.

The findings, from experiments in mice, were published online today in ACS Nano.

Source: http://newsroom.cumc.columbia.edu/

Robots With The Sense Of Touch

A team of researchers from the University of Houston (UH) has reported a breakthrough in stretchable electronics that can serve as an artificial skin, allowing a robotic hand to sense the difference between hot and cold, while also offering advantages for a wide range of biomedical devices.

Cunjiang Yu, Bill D. Cook Assistant Professor of mechanical engineering and lead author for the paper, said the work is the first to create a semiconductor in a rubber composite format, designed to allow the electronic components to retain functionality even after the material is stretched by 50 percent. The semiconductor in rubber composite format enables stretchability without any special mechanical structure. Yu noted that traditional semiconductors are brittle and using them in otherwise stretchable materials has required a complicated system of mechanical accommodations. “That’s both more complex and less stable than the new discovery, as well as more expensive.”

Our strategy has advantages for simple fabrication, scalable manufacturing, high-density integration, large strain tolerance and low cost,” he said.

Yu and the rest of the team – co-authors include first author Hae-Jin Kim, Kyoseung Sim and Anish Thukral, all with the UH Cullen College of Engineering – created the electronic skin and used it to demonstrate that a robotic hand could sense the temperature of hot and iced water in a cup. The skin also was able to interpret computer signals sent to the hand and reproduce the signals as .

The robotic skin can translate the gesture to readable letters that a person like me can understand and read,” Yu said.

The work is reported in the journal Science Advances.

Source: http://www.uh.edu/