Effect of short-term abomasal corn starch infusions on postruminal fermentation and blood measures.

It is possible that some of the systemic responses to subacute ruminal acidosis (SARA) may be caused by increased intestinal starch fermentation. The objective of this experiment was to evaluate the effect of abomasal infusion of up to 3 g of corn starch/kg body weight (approximately 1.6 kg of starch/d) on fecal measures of fermentation, plasma acute phase proteins, and white blood cell populations. Six ruminally cannulated cows in late lactation were randomly assigned to duplicate 3 × 3 Latin squares with 21-d periods. Cows were fed a 20.6% starch TMR twice daily and during the last 7 d of each period cows were abomasally infused with corn starch at 0 (CON), 1 (ST1), or 3 (ST3) g/kg body weight split into 2 bolus infusions, provided every 12 h. Fecal samples were collected at 0, 6, 12, and 18 h following feeding on d 21 and were analyzed for pH, VFA, lactic acid, and lipopolysaccharide (LPS). Composite fecal samples were used to estimate apparent total-tract nutrient digestibility using undigested neutral detergent fiber as an internal marker. Blood samples were collected at 0 and 6 h relative to feeding on d 14, 18, and 21 of each period. Concentrations of haptoglobin and serum amyloid A in plasma were measured in all samples, 0 h samples on d 14 and 21 were used to measure white blood cell populations, and 0 h samples from d 14, 18, and 21 were used for flow cytometric analysis of γδ T cells. Data were analyzed in SAS using models that included fixed effects of treatment and period and the random effects of cow and square. For blood measures, d 14 samples collected before the initiation of abomasal infusions were included as covariates. Time (d or h) was added as a repeated measure in variables that included multiple samples during the abomasal infusion period. A contrast was used to determine the linear effect of increasing abomasal corn starch. Abomasal corn starch linearly decreased fecal pH and linearly increased fecal total VFA and LPS, but effects were modest, with fecal pH, total VFA, and LPS changing from 6.96, 57.7 mM, and 4.14 log10 endotoxin units (EU) per gram for the CON treatment to 6.69, 64.1 mM, and 4.58 log10 EU/g for the ST3 treatment, respectively. This suggests that we did not induce hindgut acidosis. There were no effects of treatment on apparent total-tract starch digestibility or fecal starch content (mean of 96.9% and 2.2%, respectively). Treatment did not affect serum acute phase proteins or most circulating white blood cells, but the proportion of circulating γδ T cells tended to linearly decrease from 6.69% for CON to 4.61% for ST3. Contrary to our hypothesis, increased hindgut starch fermentation did not induce an inflammatory response in this study.

Evaluating the effects of Lactobacillus animalis and Propionibacterium freudenreichii on performance and rumen and fecal measures in lactating dairy cows.

Two experiments evaluated the effect of supplementation with a bacterial direct-fed microbial on performance and apparent total-tract nutrient digestion of dairy cows. In experiment 1, 30 multiparous cows (75 ± 32 d in milk) were randomly assigned to 1 of 2 treatments fed for 10 wk. All cows were fed a diet containing 23.8% starch. Treatments were top dressed to rations twice daily and consisted of a combination of Lactobacillus animalis (1 × 109 cfu/d) and Propionibacterium freudenreichii (2 × 109 cfu/d; LAPF) or carrier alone (CON). In experiment 2, 6 ruminally cannulated cows (123 ± 129 d in milk) were randomly assigned to a crossover design with two 6-wk periods. Cows received the same CON or LAPF treatment as in experiment 1. Cows were fed the same 23.8% starch diet as experiment 1 during wk 1 through 5 of each period, and then cows were abruptly switched to a 31.1% starch diet for wk 6. For both experiments, intake and milk yield were measured daily, and milk samples were collected weekly. In experiment 1, fecal grab samples were collected every 6 h on d 7 of experimental wk 1, 2, 4, 6, 8, and 10. Fecal consistency was scored, and fecal starch was measured in daily composite samples. Fecal composites from a subset of 7 cows per treatment were used to measure apparent total-tract nutrient digestion. In experiment 2, rumen pH was continuously recorded during wk 5 and 6. On d 7 of wk 5 (the final day of feeding the 23.8% starch ration), d 1 of wk 6 (the day of diet transition), and d 7 of wk 6 (the final day of feeding the 31.1% starch ration), rumen in situ digestion was determined. Samples of rumen fluid and feces were collected every 6 h on those days for measurement of fecal starch (composited by cow within day), rumen volatile fatty acids, and fecal pH. Rumen and fecal samples were collected at one time point on those days for microbiota assessment. In experiment 1, treatment did not affect intake, milk yield, milk composition, or fecal score. The LAPF treatment decreased fecal starch percentage and tended to increase starch digestion compared with CON, but the differences were very small (0.59 vs. 0.78% and 98.74 vs. 98.46%, respectively). Digestion of other nutrients was unaffected. In experiment 2, LAPF increased rumen pH following the abrupt switch to the high-starch diet, but milk yield was lower for LAPF compared with CON (35.7 vs. 33.2 kg/d). Contrary to the decrease in fecal starch with LAPF observed in experiment 1, fecal starch tended to be increased by LAPF following the abrupt ration change in experiment 2 (2.97 vs. 2.15%). Few effects of treatment on rumen and fecal microbial populations were detectable. Under the conditions used in our experiments, addition of the bacterial direct-fed microbials did not have a marked effect on animal performance, ruminal measures, or total-tract nutrient digestion.

A missense mutation in Katnal1 underlies behavioural, neurological and ciliary anomalies.

Microtubule severing enzymes implement a diverse range of tissue-specific molecular functions throughout development and into adulthood. Although microtubule severing is fundamental to many dynamic neural processes, little is known regarding the role of the family member Katanin p60 subunit A-like 1, KATNAL1, in central nervous system (CNS) function. Recent studies reporting that microdeletions incorporating the KATNAL1 locus in humans result in intellectual disability and microcephaly suggest that KATNAL1 may play a prominent role in the CNS; however, such associations lack the functional data required to highlight potential mechanisms which link the gene to disease symptoms. Here we identify and characterise a mouse line carrying a loss of function allele in Katnal1. We show that mutants express behavioural deficits including in circadian rhythms, sleep, anxiety and learning/memory. Furthermore, in the brains of Katnal1 mutant mice we reveal numerous morphological abnormalities and defects in neuronal migration and morphology. Furthermore we demonstrate defects in the motile cilia of the ventricular ependymal cells of mutants, suggesting a role for Katnal1 in the development of ciliary function. We believe the data we present here are the first to associate KATNAL1 with such phenotypes, demonstrating that the protein plays keys roles in a number of processes integral to the development of neuronal function and behaviour.

Vacancy induced formation of nanoporous silicon, carbon and silicon carbide.

Nanoporous semiconductors are used in a range of applications from sensing and gas separation, to photovoltaics, rechargeable batteries, energetic materials and micro electro mechanical systems. In most cases porosity occurs in conjunction with the competing process of amorphisation, creating a complicated material that responds differently to strain and density changes, depending on the composition. In this paper we use simple computational workflow involving Monte Carlo simulation, numerical characterisation and statistical analysis to explore the development of amorphous and nanoporous carbon, silicon and silicon carbide. We show that amorphous regions in Si and SiC form in advance of nanopores, and are essential in stabilising the nanopores once developed. Carbon prefers a porous structure at lower strains than amorphisation and exhibits a bimodal change in the structure which correlates with the change in C-C bond angles from tetrahedral sp3-like bonds to hexagonal sp2-like bonds as the strain increases. These results highlight how both of these processes can be analysed simultaneously using reliable interatomic forcefields or density functionals, provided sufficient samples are included to support the statistics.

Traditional methods for managing illness in newborns and infants in an Arab society.

AIM: This study explored self-management practices in relation to traditional methods for managing illness in newborns and infants and the implications of these practices on infant health. BACKGROUND: Self-medication with folk remedies is believed to have short- and long-term impacts on well-being. Little is known about how mothers in Arab societies used their traditional beliefs and practices in self-managing their newborns' and infants' health. METHODS: Data were collected from five focus groups using open-ended questions with 37 mothers. Participants were selected using snowball sampling and were recruited from four different cities in Jordan between June 2016 and August 2016. ETHICAL APPROVAL: All identifying information regarding the study participants has been omitted, and this study was approved by the Academic Research Committee at the University of Jordan. FINDINGS: Mothers were more willing to try herbal remedies, traditional massage and certain foods to self-manage their infants' health. Folk remedies were not restricted to traditions handed down through generations, but included a representation of newly emerged trends towards 'safety' or 'nature'. CONCLUSIONS: While the use of folk remedies have been handed down generations as customs, today, virtual support groups and social media provide modern resources for folk remedies' promotion in care and self-management. IMPLICATIONS FOR NURSING AND HEALTH POLICY: Nursing and health policymakers can use our findings for planning and developing strategies and health policies that increase public awareness about adverse health effects associated with herbal remedies. Such strategies are likely to be facilitated through partnerships between nursing and midwifery education institutions, antenatal clinics and social media in the region.

Tropism of engineered and evolved recombinant AAV serotypes in the rd1 mouse and ex vivo primate retina.

There is much debate on the adeno-associated virus (AAV) serotype that best targets specific retinal cell types and the route of surgical delivery-intravitreal or subretinal. This study compared three of the most efficacious AAV vectors known to date in a mouse model of retinal degeneration (rd1 mouse) and macaque and human retinal explants. Green fluorescent protein (GFP) driven by a ubiquitous promoter was packaged into three AAV capsids: AAV2/8(Y733F), AAV2/2(quad Y-F) and AAV2/2(7m8). Overall, AAV2/2(7m8) transduced the largest area of retina and resulted in the highest level of GFP expression, followed by AAV2/2(quad Y-F) and AAV2/8(Y733F). AAV2/2(7m8) and AAV2/2(quad Y-F) both resulted in similar patterns of transduction whether they were injected intravitreally or subretinally. AAV2/8(Y733F) transduced a significantly smaller area of retina when injected intravitreally compared with subretinally. Retinal ganglion cells, horizontal cells and retinal pigment epithelium expressed relatively high levels of GFP in the mouse retina, whereas amacrine cells expressed low levels of GFP and bipolar cells were infrequently transduced. Cone cells were the most frequently transduced cell type in macaque retina explants, whereas Müller cells were the predominant transduced cell type in human retinal explants. Of the AAV serotypes tested, AAV2/2(7m8) was the most effective at transducing a range of cell types in degenerate mouse retina and macaque and human retinal explants.

Clinical and Pathologic Features of Hispanic Endometrial Cancer Patients With Loss of Mismatch Repair Expression.

OBJECTIVES: Approximately 3% to 5% of endometrial cancers (EC) are associated with Lynch syndrome (LS). The clinical characteristics and prevalence of LS have not been well studied in the US Hispanic population. Hispanics are the largest and fastest growing ethnic minority group in the United States. We sought to characterize the demographics, tumor characteristics, and prevalence of loss of mismatch repair (MMR) protein expression in a large Hispanic population with EC. METHODS: From January 1, 2005, to August 1, 2012, 83 women of Hispanic ethnicity diagnosed with EC 50 years and younger were identified. Clinical and pathologic data were abstracted from the electronic medical record. Tumor studies included immunohistochemistry of MLH1, MSH2, MSH6, and PMS2 and methylation of the MLH1 promoter. RESULTS: Ninety-five percent of patients were overweight or obese. The mean body mass index was 40.1 kg/m, 75% had irregular menses, 36% had diabetes, 46% were nulliparous, and 95% had endometrioid histology. Thirteen patients (15.7%) had tumor MMR deficiency due to a presumed germline mutation (9 MSH6, 3 MSH2, and 1 MLH1). The pattern of MMR protein loss was consistent with the expected binding properties of the MMR heterodimer complexes. No significant difference was found in clinical or pathological variables between patients with and without MMR deficient tumors. CONCLUSIONS: The prevalence of molecular findings consistent with LS was at least as high as other populations of varied geography, race, and ethnicity. We found no reliable factors to include body mass index, family history, synchronous tumors, or pathologic tumor features to serve as triage markers for which ECs should be screened for MMR protein loss. Our findings support a recommendation for universal screening of ECs utilizing 2-antibody testing with MLH1 promoter methylation testing as indicated up to 60 years or older. Our recommendations should be generalizable to other Hispanic populations in the Southern United States.

The effect of a chemical additive on the fermentation and aerobic stability of high-moisture corn.

The objective of this experiment was to evaluate the effect of a chemical additive on the fermentation and aerobic stability of high-moisture corn (HMC). Ground HMC (~63% dry matter) was untreated, or treated with an additive containing sodium benzoate, potassium sorbate, and sodium nitrite as active ingredients, at 0, 2, 3, or 4 L/t of fresh matter. Laboratory silos (7.5 L) were prepared and ensiled for 21 and 90d (4 silos/treatment per d of ensiling). Small bag silos were prepared for untreated HMC and HMC treated with 4 L/t of the additive and analyzed for nitrate-N and nitrite-N after 0, 3, and 7d of ensiling. The concentration of nitrate-N was similar between these 2 treatments and was below levels considered problematic for ruminants. Nitrite-N was greater in HMC treated with the high level of additive but was also very low for both treatments. Numbers of yeasts were similar among treatments in fresh HMC and decreased substantially after ensiling. Numbers of yeasts were similar among treatments after 21d of ensiling but after 90d they were lower in treated versus untreated HMC. Concentrations of organic acids (lactic, acetic, and propionic) and pH were not different among treatments at any time of ensiling. In contrast, treatment with the additive markedly decreased the concentration of ethanol in HMC after 21 and 90d when compared with untreated HMC. Treatment with all levels of the additive markedly improved the aerobic stability and improved the recovery of dry matter compared with untreated HMC. Overall, our findings suggest that the chemical additive used in this study has the potential to improve the fermentation and aerobic stability of HMC after a relatively short period (21d) and after a moderate length (90d) of ensiling.

Large scale serum proteomics identifies proteins associated with performance decline and clinical milestones in Duchenne muscular dystrophy.

Serum biomarkers are promising minimally invasive outcome measures in clinical studies in Duchenne muscular dystrophy (DMD). However, biomarkers strongly associated with clinical progression and predicting performance decline are lacking. In this study we aimed to identify serum biomarkers associated with clinical performance and able to predict clinical milestones in DMD. Towards this aim we present a retrospective multi-center cohort study including serum samples and clinical data collected in research participants with DMD as part of a natural history study at the University of Florida (UF) and real-world observations at Leiden University Medical Center (LUMC) between 2009-2022. The 7K SomaScan® assay was used to analyse protein levels in in individual serum samples. Serum biomarkers predicted age at loss of ambulation (LoA), age at loss of overhead reach (OHR) and age at loss of hand to mouth function (HTM). Secondary outcomes were the association of biomarkers with age, corticosteroid (CS) usage, and clinical performance based on the North Star Ambulatory Assessment (NSAA), 10 meter run velocity (10mrv), 6 minute walk (6MWT) and Performance of the Upper Limb (PUL2.0). A total of 716 serum samples were collected in 79 participants at UF and 74 at LUMC (mean[SD] age; 10.9[3.2] vs 8.4[3.4]). 244 serum proteins showed an association with CS usage in both cohorts independent of CS type and regimen, including MMP3 and IGLL1. 318 probes (corresponding to 294 proteins) showed significant associations with NSAA, 10mrv, 6MWT and/or PUL2.0 across both cohorts. The expression of 38 probes corresponding to 36 proteins such as RGMA, EHMT2, ART3, ANTXR2 and DLK1 was associated with risk of both lower and upper limb clinical milestones in both the LUMC and UF cohort. In conclusion, multiple biomarkers were associated with CS use, motor function and upper lower and upper limb disease milestones in DMD. These biomarkers were validated across two independent cohorts, increasing their likelihood of translation for use within the broader DMD population.

Under the hood of satellite empirical chlorophyll a algorithms: revealing the dependencies of maximum band ratio algorithms on inherent optical properties.

Empirically-based satellite estimates of chlorophyll a [Chl] (e.g. OC3) are an important indicator of phytoplankton biomass. To correctly interpret [Chl] variability, estimates must be accurate and sources of algorithm errors known. While the underlying assumptions of band ratio algorithms such as OC3 have been tacitly hypothesized (i.e. CDOM and phytoplankton absorption covary), the influence of component absorption and scattering on the shape of the algorithm and estimated [Chl] error has yet to be explicitly revealed. We utilized the NOMAD bio-optical data set to examine variations between satellite estimated [Chl] and in situ values. We partitioned the variability into (a) signal contamination and (b) natural phytoplankton variability (variability in chlorophyll-specific phytoplankton absorption). Not surprisingly, the OC3 best-fit curve resulted from a balance between these two different sources of variation confirming the bias by detrital absorption on global scale. Unlike previous descriptions of empirical [Chl] algorithms, our study (a) quantified the mean detrital:phytoplankton absorption as ~1:1in the global NOMAD data set, and (b) removed detrital (CDOM + non-algal particle) absorption in radiative transfer models directly showing that the scale of the remaining variability in the band ratio algorithm was dominated by phytoplankton absorption cross section.

Review of emergency department wound management in soft tissue trauma - is there a plan?

OBJECTIVE: To assess current acute wound management in English emergency departments. METHOD: All English emergency departments including minor injury units (n=207) were successfully contacted and a telephone questionnaire was completed. This considered wound treatment policy; management including cleansing, analgesia, dressing selection, suturing, referral patterns, medical photography and antibiotic use. RESULTS: There was a 100% response. Only 40% of departments had a wound treatment policy. Most had implemented staff training, however the nature and timing of this was variable. Wound cleansing was performed by all departments. Most administered analgesia. Suturing was selectively performed by all departments. There was great diversity regarding dressing selection. The most common reasons for referral to specialist units were the complexity of injury and cosmetically sensitive areas. Photographs were regularly taken in one third of units questioned. CONCLUSION: This study confirmed an absence of a standard protocol for early soft tissue wound management in the emergency department setting. Key areas that could be improved are dressing simplification, more defined referral criteria and introduction of standardised protocols with structured teaching programmes. We propose a simple approach to management of acute soft tissue wounds that can be applied to most situations. DECLARATION OF INTEREST: There were no external sources of funding for this study. The authors have no conflicts of interest to declare.

Predicting structure/property relationships in multi-dimensional nanoparticle data using t-distributed stochastic neighbour embedding and machine learning.

Combining researchers' domain expertise and advanced dimension reduction methods we demonstrate how visually comparing the distribution of nanoparticles mapped from multiple dimensions to a two dimensional plane can rapidly identify possible single-structure/property relationships and to a lesser extent multi-structure/property relationships. These relationships can be further investigated and confirmed with machine learning, using genetic programming to inform the choice of property-specific models and their hyper-parameters. In the case of our nanodiamond case study, we visually identify and confirm a strong relationship between the size and the probability of observation (stability) and a more complicated (and visually ambiguous) relationship between the ionisation potential and band gaps with a range of different structural, chemical and statistical surface features, making it more difficult to engineer in practice.

Nanoinformatics, and the big challenges for the science of small things.

The combination of computational chemistry and computational materials science with machine learning and artificial intelligence provides a powerful way of relating structural features of nanomaterials with functional properties. However, combining these fundamentally different scientific approaches is not as straightforward as it seems. Machine learning methods were developed for large data sets with small numbers of consistent features. Typically nanomaterials data sets are small, with high dimensionality and high variance in the feature space, and suffer from numerous destructive biases. None of the established data science or machine learning methods in widespread use today were devised with (nano)materials data sets in mind, but there are ways to overcome these challenges and use them reliably. In this review we will discuss domain-specific constraints on data-driven nanomaterials design, and explore the differences between nanomaterials simulation and nanoinformatics that can be leveraged for greater impact.

The induction of core pluripotency master regulators in cancers defines poor clinical outcomes and treatment resistance.

Stem cell characteristics have been associated with treatment resistance and poor prognosis across many cancer types. The ability to induce and regulate the pathways that sustain these characteristic hallmarks of lethal cancers in a novel in vitro model would greatly enhance our understanding of cancer progression and treatment resistance. In this work, we present such a model, based simply on applying standard pluripotency/embryonic stem cell media alone. Core pluripotency stem cell master regulators (OCT4, SOX2 and NANOG) along with epithelial-mesenchymal transition (EMT) markers (Snail, Slug, vimentin and N-cadherin) were induced in human prostate, breast, lung, bladder, colorectal, and renal cancer cells. RNA sequencing revealed pathways activated by pluripotency inducing culture that were shared across all cancers examined. These pathways highlight a potential core mechanism of treatment resistance. With a focus on prostate cancer, the culture-based induction of core pluripotent stem cell regulators was shown to promote survival in castrate conditions-mimicking first line treatment resistance with hormonal therapies. This acquired phenotype was shown to be mediated through the upregulation of iodothyronine deiodinase DIO2, a critical modulator of the thyroid hormone signalling pathway. Subsequent inhibition of DIO2 was shown to supress expression of prostate specific antigen, the cardinal clinical biomarker of prostate cancer progression and highlighted a novel target for clinical translation in this otherwise fatal disease. This study identifies a new and widely accessible simple preclinical model to recreate and explore underpinning pathways of lethal disease and treatment resistance.

Correction: The induction of core pluripotency master regulators in cancers defines poor clinical outcomes and treatment resistance.

The original version of this article contained an error in Fig. 5a where the colours of the labels representing the Hinge and LBD of the AR were incorrect and did not match the corresponding exons. The corrected version of this Figure now appears in the article. The conclusions of this paper were not affected. The authors apologise for this error and any confusion caused.

Treating lung inflammation with agonists of the adenosine A2A receptor: promises, problems and potential solutions.

Adenosine A(2A) receptor agonists may be important regulators of inflammation. Such conclusions have come from studies demonstrating that, (i) adenosine A(2A) agonists exhibit anti-inflammatory properties in vitro and in vivo, (ii) selective A(2A) antagonists enhance inflammation in vivo and, (iii) knock outs of this receptor aggravate inflammation in a wide variety of in vivo models. Inflammation is a hallmark of asthma and COPD and adenosine has long been suggested to be involved in disease pathology. Two recent publications, however, suggested that an inhaled adenosine A(2A) receptor agonist (GW328267X) did not affect either the early and late asthmatic response or symptoms associated with allergic rhinitis suggesting that the rationale for treating inflammation with an adenosine A(2A) receptor agonist may be incorrect. A barrier to fully investigating the role of adenosine A(2A) receptor agonists as anti-inflammatory agents in the lung is the side effect profile due to systemic exposure, even with inhalation. Unless strategies can be evolved to limit the systemic exposure of inhaled adenosine A(2A) receptor agonists, the promise of treating lung inflammation with such agents may never be fully explored. Using strategies similar to that devised to improve the therapeutic index of inhaled corticosteroids, UK371,104 was identified as a selective agonist of the adenosine A(2A) receptor that has a lung focus of pharmacological activity following delivery to the lung in a pre clinical in vivo model of lung function. Lung-focussed agents such as UK371,104 may be suitable for assessing the anti-inflammatory potential of inhaled adenosine A(2A) receptor agonists.

Hybrid carbon nanotube/nanodiamond structures as electron emitters for cold cathodes.

The field emission properties of hybrid carbon nanotubes/nanodiamond structures produced by one-step chemical vapor deposition (CVD) process have been investigated in order to assess their application as electron emitters for cold cathodes. The electron emission properties of a series of samples have been investigated by current-pressure, current-voltage and current-time measurements with the aim of testing the emission stability under working conditions relevant to technological applications. Stable emission, high values of current density and lack of arcing have been observed during prolonged working cycles, and without degradation of the material structure.

Predicting the impact of structural diversity on the performance of nanodiamond drug carriers.

Diamond nanoparticles (nanodiamonds) are unique among carbon nanomaterials, and are quickly establishing a niché in the biomedical application domain. Nanodiamonds are non-toxic, amenable to economically viable mass production, and can be interfaced with a variety of functional moieties. However, developmental challenges arise due to the chemical complexity and structural diversity inherent in nanodiamond samples. Nanodiamonds present a narrow, but significant, distribution of sizes, a dizzying array of possible shapes, and a complicated surface containing aliphatic and aromatic carbon. In the past these facts have been cast as hindrances, stalling development until perfectly monodispersed samples could be achieved. Current research has moved in a different direction, exploring ways that the polydispersivity of nanodiamond samples can be used as a new degree of engineering freedom, and understanding the impact our limited synthetic control really has upon structure/property relationships. In this review a series of computational and statistical studies will be summarised and reviewed, to characterise the relationship between chemical complexity, structural diversity and the reactive performance of nanodiamond drug carriers.

A thermodynamic model for the shape and stability of twinned nanostructures.

Although thermodynamically metastable, planar defects are often observed in many faceted nanomaterials including nanocrystals, nanorods, and nanowires, even after annealing. These planar defects include contact twins and (intrinsic or extrinsic) stacking faults, and are usually neglected by most analytical models. For example, many bulk metals have the face-centered cubic structure, but small nanocrystals and nanorods of the same material often exhibit various structural and morphological modifications such as single or multiple symmetric twinning, as well as 5-fold cyclic twinning resulting in decahedral and truncated decahedral nanostructures. Presented here is a general analytical model for the investigation of nanomaterials of arbitrary shape, and with any configuration of planar defects. The model is tested for the case of twinning in unsupported gold nanocrystals and nanorods, and is shown to give results in excellent agreement with experimental and computational studies reported in the literature.

Substitutional boron in nanodiamond, bucky-diamond, and nanocrystalline diamond grain boundaries.

Although boron has been known for many years to be a successful dopant in bulk diamond, efficient doping of nanocrystalline diamond with boron is still being developed. In general, the location, configuration, and bonding structure of boron in nanodiamond is still unknown, including the fundamental question of whether it is located within grains or grain boundaries of thin films and whether it is within the core or at the surface of nanoparticles. Presented here are density functional tight-binding simulations examining the configuration, potential energy surface, and electronic charge of substitutional boron in various types of nanocrystalline diamond. The results predict that boron is likely to be positioned at the surface of isolated particles and at the grain boundary of thin-film samples.