Quasiharmonic r–space Computational Scheme for Phonon Dynamics: Case Study of Calcium Oxide

The role of phonons is important in accounting various properties of materials. Crystal potential being an anharmonic function of volume, variations are seen in phonon derived properties with a change in volume. In the present work, we employ an approximate technique of expanding phonon frequencies using Taylor series expansion upto second-order in volume to calculate the volume dependent phonon frequencies of CaO in B1 and B2 phases. Equilibrium properties are obtained by fitting Murnaghan EoS to first principles DFT based results, however. The mode Grüneisen parameter and concavity parameter are computed with the help of present ab initio phonon frequencies for both the phases. Their volume dependence are estimated analytically using the proposed scheme. We find that phonon frequencies increase by decreasing volume. Analytically calculated volume dependent phonon frequencies are compared in reasonable agreement with the frequencies obtained directly using DFT for B1-phase. Thus, the present r–space computational scheme of deriving volume dependent phonon frequency proves to be an alternative to overcome lengthy phonon calculations

The Theoretical Study of Electron Dispersion of Some Liquid Metals Using Transition Metal Model Potential (TMMP)

In the present communication, we have proposed a simple method using which two parameters of Kumar’s pseudopotential can be reduced to effectively single parameter. Further the reliability of our proposed method is examined by carrying out electron dispersion curves (E(k) → k), Fermi energy (EF) and density of states at Fermi energy (N(EF)) for sixteen liquid metals. In absence of any experimental or theoretical results of aforesaid properties, our results will throw some light in the determination of interactions persisting in the liquid state of transition metals

Electrical Transport in Polyvalent Liquid Bismuth and Antimony Metals

Accurate assessment of electrical transport for heavy polyvalent metals pause challenge due to complex electronic band structure, where s-wave scattering theory due to Ziman is failed. Improving schemes like t-matrix resistivity and self-consistent approach are proposed. In the present study, we employ selfconsistent approach to compute electrical resistivity (ρ) in liquid Bi and Sb at different temperatures (T). Structural input is estimated through charged hard-sphere reference system. Electron-ion interaction is modelled by modified empty-core pseudopotential including electron exchange and correlation effects. Since only two parameters are independent, as the core radius RC (= 0.51 RaZ − 1⁄3) is a theoretical input, we have tuned, once and for all, the single parameter to find ρ at melting temperature. The same set of parameters is used to deduce high-T resistivity, thermal conductivity and thermo-electric power. Overall good agreement is observed for transport properties for both metals. The present fitting scheme and so deduced results are discussed in comparison with other findings

Temperature Variation of Debye-Waller Factor and Mean Square Displacement for bcc Metals Using Density Based Pseudopotential

The variation of Debye-Waller factors and mean square displacements at different temperatures for simple bcc metals Li, Na, Rb and Cs is studied using pseudopotential proposed by Fiolhais et al. Comparison of computed theoretical values with experimental results is made and discussed. A reasonable agreement is found between our results and experimental data

The Study of Lattice Dynamics and Dynamical Elastic Constants for Calcium (Ca) and Strontium (Sr) in bcc Phase Using Pseudopotential Approach

Pseudopotential methods have been used successfully to understand static, dynamical and transport properties with good degree of agreement in condensed matter physics. In the present communication, we have investigated lattice dynamics of Ca and Sr in bcc phase using local pseudopotential due to George et al. The pseudopotential contains two parameters rc and which are determined from zero pressure condition. The computed results of phonon frequencies are in good agreement with experimental finding and maximum deviation for both the metals are about 10 % with experimental findings. Further, we have computed dynamical elastic constants (C11, C12 and C44) and bulk moduli (B) which are also comparable with experimental results and other theoretical results. Success of present study reveals that both metals behave as a simple metal rather than early transition metals and extra term for the inclusion of s-d hybridization is not required

Theoretical Investigations of Lattice Dynamics and Dynamical Elastic Constants of Rh0.6Pd0.4 and Rh0.2Pd0.8 Binary Alloys Using Transition Metal Pseudopotential

The experimental and theoretical studies of various properties of transition metals alloys are important in the material science research. Inspired by such fact, in the present communication we have carried out theoretical studies of lattice dynamics and dynamical elastic constants of Rh0.6Pd0.4 and Rh0.2Pd0.8 using transition metal pseudopotential. The form of the pseudopotential used in the present calculation is directly derived from generalized pseudopotential theory (GPT) and no phenomenology was used to construct pseudopotential in real space. The pseudopotential was found to be successful for the study of static, dynamic and transport properties of many transition metals. In absence of any experimental and theoretical studies first time we are presenting theoretical results of phonon dispersion for both the alloys which may be considered as prediction. Due to unavailability of experimental results, presently computed elastic constants are comparable with those studied recently by using Exact Muffin-Tin Orbitals method within the Perdew-Burke-Ernzerhof exchange-correlation approximation. Encouraged by present approach, we would like to extend it further for the remaining binary alloys of transition metals alloys

The Comparative Study of Electrical Resistivity of bcc Liquid Transition Metals

In the present paper, we have used Ziman’s approach and transition matrix (t-matrix) approach to study the electrical resistivities of bcc liquid metals. By carrying out this study, we have verified the validity of our proposed pseudopotential extracted from generalized pseudopotential theory (GPT). Our theoretical results agree well with experimental results. Also, it has been verified that for transition metals tmatrix approach is more realistic and physically sound than Ziman approach

External applicability of the Effect of ticagrelor on Health Outcomes in diabEtes Mellitus patients Intervention Study (THEMIS) trial: An analysis of patients with diabetes and coronary artery disease in the REduction of Atherothrombosis for Continued Health (REACH) registry

Aims: THEMIS is a double-blind, randomized trial of 19,220 patients with diabetes mellitus and stable coronary artery disease (CAD) comparing ticagrelor to placebo, in addition to aspirin. The present study aimed to describe the proportion of patients eligible and reasons for ineligibility for THEMIS within a population of patients with diabetes and CAD included in the Reduction of Atherothrombosis for Continued Health (REACH) registry. Methods and results: The THEMIS eligibility criteria were applied to REACH patients. THEMIS included patients ≥50 years with type 2 diabetes and stable CAD as determined by either a history of previous percutaneous coronary intervention, coronary artery bypass grafting, or documentation of angiographic stenosis of ≥50% of at least one coronary artery. Patients with prior myocardial infarction or stroke were excluded. In REACH, 10,156 patients had stable CAD and diabetes. Of these, 6515 (64.1%) patients had at least one exclusion criteria. From the remaining population, 784 patients did not meet inclusion criteria (7.7%) mainly due to absence of aspirin treatment (7.2%), yielding a ‘THEMIS-eligible population’ of 2857 patients (28.1% of patients with diabetes and stable CAD). The main reasons for exclusion were a history of myocardial infarction (53.1%), use of oral anticoagulation (14.5%), or history of stroke (12.9%). Among the 4208 patients with diabetes and a previous PCI, 1196 patients (28.4%) were eligible for inclusion in the THEMIS-PCI substudy. Conclusions: In a population of patients with diabetes and stable coronary artery disease, a sizeable proportion appear to be ‘THEMIS eligible.’ Clinical trial registration: http://www.clinicaltrials.gov identifier: NCT0199179

Human macrophages differentiated in the presence of vitamin D3 restrict dengue virus infection and innate responses by downregulating mannose receptor expression

ABSTARCT: Severe dengue disease is associated with high viral loads and overproduction of pro-inflammatory cytokines, suggesting impairment in the control of dengue virus (DENV) and the mechanisms that regulate cytokine production. Vitamin D3 has been described as an important modulator of immune responses to several pathogens. Interestingly, increasing evidence has associated vitamin D with decreased DENV infection and early disease recovery, yet the molecular mechanisms whereby vitamin D reduces DENV infection are not well understood. METHODS AND PRINCIPAL FINDINGS: Macrophages represent important cell targets for DENV replication and consequently, they are key drivers of dengue disease. In this study we evaluated the effect of vitamin D3 on the differentiation of monocyte-derived macrophages (MDM) and their susceptibility and cytokine response to DENV. Our data demonstrate that MDM differentiated in the presence of vitamin D3 (D3-MDM) restrict DENV infection and moderate the classical inflammatory cytokine response. Mechanistically, vitamin D3-driven differentiation led to reduced surface expression of C-type lectins including the mannose receptor (MR, CD206) that is known to act as primary receptor for DENV attachment on macrophages and to trigger of immune signaling. Consequently, DENV bound less efficiently to vitamin D3-differentiated macrophages, leading to lower infection. Interestingly, IL-4 enhanced infection was reduced in D3-MDM by restriction of MR expression. Moreover, we detected moderate secretion of TNF-α, IL-1β, and IL-10 in D3-MDM, likely due to less MR engagement during DENV infection. CONCLUSIONS/SIGNIFICANCE: Our findings reveal a molecular mechanism by which vitamin D counteracts DENV infection and progression of severe disease, and indicates its potential relevance as a preventive or therapeutic candidate

Fungal Planet description sheets: 1042–1111

Novel species of fungi described in this study include those from various countries as follows: Antarctica, Cladosporium arenosum from marine sediment sand. Argentina, Kosmimatamyces alatophylus (incl. Kosmimatamyces gen. nov.) from soil. Australia, Aspergillus banksianus, Aspergillus kumbius, Aspergillus luteorubrus, Aspergillus malvicolor and Aspergillus nanangensis from soil, Erysiphe medicaginis from leaves of Medicago polymorpha, Hymenotorrendiella communis on leaf litter of Eucalyptus bicostata, Lactifluus albopicri and Lactifluus austropiperatus on soil, Macalpinomyces collinsiae on Eriachne benthamii, Marasmius vagus on soil, Microdochium dawsoniorum from leaves of Sporobolus natalensis, Neopestalotiopsis nebuloides from leaves of Sporobolus elongatus, Pestalotiopsis etonensis from leaves of Sporobolus jacquemontii, Phytophthora personensis from soil associated with dying Grevillea mccutcheonii. Brazil, Aspergillus oxumiae from soil, Calvatia baixaverdensis on soil, Geastrum calycicoriaceum on leaf litter, Greeneria kielmeyerae on leaf spots of Kielmeyera coriacea. Chile, Phytophthora aysenensis on collar rot and stem of Aristotelia chilensis. Croatia, Mollisia gibbospora on fallen branch of Fagus sylvatica. Czech Republic, Neosetophoma hnaniceana from Buxus sempervirens. Ecuador, Exophiala frigidotolerans from soil. Estonia, Elaphomyces bucholtzii in soil. France, Venturia paralias from leaves of Euphorbia paralias. India, Cortinarius balteatoindicus and Cortinarius ulkhagarhiensis on leaf litter. Indonesia, Hymenotorrendiella indonesiana on Eucalyptus urophylla leaf litter. Italy, Penicillium taurinense from indoor chestnut mill. Malaysia, Hemileucoglossum kelabitense on soil, Satchmopsis pini on dead needles of Pinus tecunumanii. Poland, Lecanicillium praecognitum on insects' frass. Portugal, Neodevriesia aestuarina from saline water. Republic of Korea, Gongronella namwonensis from freshwater. Russia, Candida pellucida from Exomias pellucidus, Heterocephalacria septentrionalis as endophyte from Cladonia rangiferina, Vishniacozyma phoenicis from dates fruit, Volvariella paludosa from swamp. Slovenia, Mallocybe crassivelata on soil. South Africa, Beltraniella podocarpi, Hamatocanthoscypha podocarpi, Coleophoma podocarpi and Nothoseiridium podocarpi (incl. Nothoseiridium gen. nov.)from leaves of Podocarpus latifolius, Gyrothrix encephalarti from leaves of Encephalartos sp., Paraphyton cutaneum from skin of human patient, Phacidiella alsophilae from leaves of Alsophila capensis, and Satchmopsis metrosideri on leaf litter of Metrosideros excelsa. Spain, Cladophialophora cabanerensis from soil, Cortinarius paezii on soil, Cylindrium magnoliae from leaves of Magnolia grandiflora, Trichophoma cylindrospora (incl. Trichophoma gen. nov.) from plant debris, Tuber alcaracense in calcareus soil, Tuber buendiae in calcareus soil. Thailand, Annulohypoxylon spougei on corticated wood, Poaceascoma filiforme from leaves of unknown Poaceae. UK, Dendrostoma luteum on branch lesions of Castanea sativa, Ypsilina buttingtonensis from heartwood of Quercus sp. Ukraine, Myrmecridium phragmiticola from leaves of Phragmites australis. USA, Absidia pararepens from air, Juncomyces californiensis (incl. Juncomyces gen. nov.) from leaves of Juncus effusus, Montagnula cylindrospora from a human skin sample, Muriphila oklahomaensis (incl. Muriphila gen. nov.)on outside wall of alcohol distillery, Neofabraea eucalyptorum from leaves of Eucalyptus macrandra, Diabolocovidia claustri (incl. Diabolocovidia gen. nov.)from leaves of Serenoa repens, Paecilomyces penicilliformis from air, Pseudopezicula betulae from leaves of leaf spots of Populus tremuloides. Vietnam, Diaporthe durionigena on branches of Durio zibethinus and Roridomyces pseudoirritans on rotten wood. Morphological and culture characteristics are supported by DNA barcodes