Modeling Magnetic Anisotropy of Single Chain Magnets in ∣d/J∣≥1|d/J| \geq 1 Regime

Single molecule magnets (SMMs) with single-ion anisotropies $\mathbf d$, comparable to exchange interactions J, between spins have recently been synthesized. In this paper, we provide theoretical insights into the magnetism of such systems. We study spin chains with site spins, s=1, 3/2 and 2 and on-site anisotropy $\mathbf d$ comparable to the exchange constants between the spins. We find that large $\mathbf d$ leads to crossing of the states with different $M_S$ values in the same spin manifold of the $\mathbf d = 0$ limit. For very large $\mathbf d$'s we also find that the $M_S$ states of the higher energy spin states descend below the $M_S$ states of the ground state spin manifold. Total spin in this limit is no longer conserved and describing the molecular anisotropy by the constants $D_M$ and $E_M$ is not possible. However, the total spin of the low-lying large $M_S$ states is very nearly an integer and using this spin value it is possible to construct an effective spin Hamiltonian and compute the molecular magnetic anisotropy constants $D_M$ and $E_M$. We report effect of finite sizes, rotations of site anisotropies and chain dimerization on the effective anisotropy of the spin chains

Modeling Molecular Magnets with Large Exchange and On-Site Anisotropies

Spins in molecular magnets can experience both anisotropic exchange interactions and on-site magnetic anisotropy. In this paper we study the effect of exchange anisotropy on the molecular magnetic anisotropy both with and without on-site anisotropy. When both the anisotropies are small, we find that the axial anisotropy parameter $D_M$ in the effective spin Hamiltonian is the sum of the individual contributions due to exchange and on-site anisotropies. We find that even for axial anisotropy of about $15\%$, the low energy spectrum does not correspond to a single parent spin manifold but has intruders states arising from other parent spin. In this case, the low energy spectrum can not be described by an effective Hamiltonian spanning the parent spin space. We study the magnetic susceptibility, specific heat as a function of temperature and magnetization as a function of applied field to characterize the system in this limit. We find that there is synergy between the two anisotropies, particularly for large systems with higher site spins.Comment: 30 pages, 11 figures and 3 tables. Supporting information included after the main articl

ON POTENTIALIZED PARTIAL FINITE DIFFERENCE EQUATIONS: ANALYZING THE COMPLEXITY OF KNOWLEDGE-BASED SPATIAL ECONOMIC DEVELOPMENTS

Knowledge-based regional and urban studies are plentiful; some systematics might be in order at this junction, so first the different links between economic production units in geographical space have to be clearly defined. Then a tool to represent the dynamics of those links should be selected; potentialized partial differential equations (PPDEs) are an appropriate tool to represent space-time relations in pre-geographical space. In practice, however, only discrete data are available, hence the question of how finite differences could generate PPFDEs (potentialized partial finite difference equations). A case has been worked out and simulated, showing a high degree of spatio-temporal complexity. Spatial econometric estimation is possible, as other work has shown; so an application to empirical data for France could be presented. Different versions of the latter have been worked out; they are presented in succession, followed by a last exercise on US data.COMPLEXITY, SPATIAL ECONOMETRICS, POTENTIAL, FINITE DIFFERENCES

From ZIF-8@Al2O3Composites to Self-Supported ZIF-8 One-Dimensional Superstructures

Efficient preparation of composite materials consisting of ZIF-8 nanocrystals embedded inside the channels of macroporous anodic aluminum oxide membranes is reported. 1-D self-supported ZIF-8 superstructures are recovered through matrix dissolution

Microscopic Model for High-spin vs. Low-spin ground state in [Ni2M(CN)8][Ni_2{M(CN)_8]} (M=MoV,WV,NbIVM=Mo^V, W^V, Nb^{IV}) magnetic clusters

Conventional superexchange rules predict ferromagnetic exchange interaction between Ni(II) and M (M=Mo(V), W(V), Nb(IV)). Recent experiments show that in some systems this superexchange is antiferromagnetic. To understand this feature, in this paper we develop a microscopic model for Ni(II)-M systems and solve it exactly using a valence bond approach. We identify the direct exchange coupling, the splitting of the magnetic orbitals and the inter-orbital electron repulsions, on the M site as the parameters which control the ground state spin of various clusters of the Ni(II)-M system. We present quantum phase diagrams which delineate the high-spin and low-spin ground states in the parameter space. We fit the spin gap to a spin Hamiltonian and extract the effective exchange constant within the experimentally observed range, for reasonable parameter values. We also find a region in the parameter space where an intermediate spin state is the ground state. These results indicate that the spin spectrum of the microscopic model cannot be reproduced by a simple Heisenberg exchange Hamiltonian.Comment: 8 pages including 7 figure

Malononitrile, a Synthetic Tool for New Chromophoric Systems

New near-IR-absorbing dyes were synthesized by condensation of the dicyanovinyl derivative of 1-acetyl-3-oxo-2,3-dihydroindole with nitroso compounds. The resulting products were found to be mixtures (ca. 9:1) of the (E)- and (Z)-isomers. The more bathochromic (E)-form could be converted into the (Z)-form by heating in methanol. At higher temperature new cyclization products were obtained. A mechanism of the isomerisation and cyclization is proposed

Improved Innate and Adaptive Immunostimulation by Genetically Modified HIV-1 Protein Expressing NYVAC Vectors.

Attenuated poxviruses are safe and capable of expressing foreign antigens. Poxviruses are applied in veterinary vaccination and explored as candidate vaccines for humans. However, poxviruses express multiple genes encoding proteins that interfere with components of the innate and adaptive immune response. This manuscript describes two strategies aimed to improve the immunogenicity of the highly attenuated, host-range restricted poxvirus NYVAC: deletion of the viral gene encoding type-I interferon-binding protein and development of attenuated replication-competent NYVAC. We evaluated these newly generated NYVAC mutants, encoding HIV-1 env, gag, pol and nef, for their ability to stimulate HIV-specific CD8 T-cell responses in vitro from blood mononuclear cells of HIV-infected subjects. The new vectors were evaluated and compared to the parental NYVAC vector in dendritic cells (DCs), RNA expression arrays, HIV gag expression and cross-presentation assays in vitro. Deletion of type-I interferon-binding protein enhanced expression of interferon and interferon-induced genes in DCs, and increased maturation of infected DCs. Restoration of replication competence induced activation of pathways involving antigen processing and presentation. Also, replication-competent NYVAC showed increased Gag expression in infected cells, permitting enhanced cross-presentation to HIV-specific CD8 T cells and proliferation of HIV-specific memory CD8 T-cells in vitro. The recombinant NYVAC combining both modifications induced interferon-induced genes and genes involved in antigen processing and presentation, as well as increased Gag expression. This combined replication-competent NYVAC is a promising candidate for the next generation of HIV vaccines

Characterization of Dynamic Friction Factor for FEM Modeling of High Speed Process

The present study aims to establish through a series of friction tests the trends of the dynamic factor according to sliding speed. A ballistic set-up using an air gun launch is used to measure the friction coefficient for the steel/carbide contact between 15 m/s and 80 m/s. Since the experimental characterization of friction is a key factor in the development of high speed process such as high speed machining, the experimental quantification is introduced into a cutting model by finite elements method. Modeling results are compared with cutting forces measured on a similar experimental device, which can reproduce perfect orthogonal cutting conditions

Assessing associations between the AURKAHMMR-TPX2-TUBG1 functional module and breast cancer risk in BRCA1/2 mutation carriers

While interplay between BRCA1 and AURKA-RHAMM-TPX2-TUBG1 regulates mammary epithelial polarization, common genetic variation in HMMR (gene product RHAMM) may be associated with risk of breast cancer in BRCA1 mutation carriers. Following on these observations, we further assessed the link between the AURKA-HMMR-TPX2-TUBG1 functional module and risk of breast cancer in BRCA1 or BRCA2 mutation carriers. Forty-one single nucleotide polymorphisms (SNPs) were genotyped in 15,252 BRCA1 and 8,211 BRCA2 mutation carriers and subsequently analyzed using a retrospective likelihood appr

Functional mechanisms underlying pleiotropic risk alleles at the 19p13.1 breast-ovarian cancer susceptibility locus

A locus at 19p13 is associated with breast cancer (BC) and ovarian cancer (OC) risk. Here we analyse 438 SNPs in this region in 46,451 BC and 15,438 OC cases, 15,252 BRCA1 mutation carriers and 73,444 controls and identify 13 candidate causal SNPs associated with serous OC (P=9.2 × 10-20), ER-negative BC (P=1.1 × 10-13), BRCA1-associated BC (P=7.7 × 10-16) and triple negative BC (P-diff=2 × 10-5). Genotype-gene expression associations are identified for candidate target genes ANKLE1 (P=2 × 10-3) and ABHD8 (P<2 × 10-3). Chromosome conformation capture identifies interactions between four candidate SNPs and ABHD8, and luciferase assays indicate six risk alleles increased transactivation of the ADHD8 promoter. Targeted deletion of a region containing risk SNP rs56069439 in a putative enhancer induces ANKLE1 downregulation; and mRNA stability assays indicate functional effects for an ANKLE1 3′-UTR SNP. Altogether, these data suggest that multiple SNPs at 19p13 regulate ABHD8 and perhaps ANKLE1 expression, and indicate common mechanisms underlying breast and ovarian cancer risk