다중혈관 관상동맥 환자에서 y-문합을 이용하여 양쪽 내흉동맥만을 사용한 우회술의 조기 성적

抗原变异可使得多种致病微生物易于逃避宿主免疫应答。表达在感染红细胞表面的恶性疟原虫红细胞表面蛋白1（PfPMP1）与感染红细胞、内皮细胞、树突状细胞以及胎盘的单个或多个受体作用，在黏附及免疫逃避中起关键的作用。每个单倍体基因组var基因家族编码约60种成员，通过启动转录不同的var基因变异体为抗原变异提供了分子基础。

疟原虫var基因转换速率变化导致抗原变异[英]／Paul H, Robert P, Christodoulou Z, et al//Proc Natl Acad Sci U S A

The tetragonal to orthorhombic ferroelastic phase transition between rutile- and ${\text{CaCl}}_{2}$-type ${\text{SiO}}_{2}$ at high pressures is studied using first-principles calculations and the Landau free-energy expansion. The phase transition is systematically investigated in terms of characteristic phonon modes with ${\text{B}}_{1g}$ and ${\text{A}}_{g}$ symmetries, shear moduli, transverse-acoustic mode, rotation angle of the ${\text{SiO}}_{6}$ octahedra, spontaneous symmetry-breaking and volume strains, and enthalpy. The results show that these physical behaviors at the transition are well described using the Landau free-energy expansion parametrized by the first-principles calculations.

/pdf/first-principles-calculations-of-the-ferroelastic-transition-4b3qx4ec16.pdf

First-principles calculations of the ferroelastic transition between rutile-type and CaCl2-type SiO2 at high pressures

Preface Acknowledgements Notation Part I. Overview and Background Topics: 1. Introduction 2. Overview 3. Theoretical background 4. Periodic solids and electron bands 5. Uniform electron gas and simple metals Part II. Density Functional Theory: 6. Density functional theory: foundations 7. The Kohn-Sham ansatz 8. Functionals for exchange and correlation 9. Solving the Kohn-Sham equations Part III. Important Preliminaries on Atoms: 10. Electronic structure of atoms 11. Pseudopotentials Part IV. Determination of Electronic Structure, The Three Basic Methods: 12. Plane waves and grids: basics 13. Plane waves and grids: full calculations 14. Localized orbitals: tight binding 15. Localized orbitals: full calculations 16. Augmented functions: APW, KKR, MTO 17. Augmented functions: linear methods Part V. Predicting Properties of Matter from Electronic Structure - Recent Developments: 18. Quantum molecular dynamics (QMD) 19. Response functions: photons, magnons ... 20. Excitation spectra and optical properties 21. Wannier functions 22. Polarization, localization and Berry's phases 23. Locality and linear scaling O (N) methods 24. Where to find more Appendixes References Index.

Electronic Structure: Basic Theory and Practical Methods

https://par.nsf.gov/servlets/purl/10107309

ShengBTE: A solver of the Boltzmann transport equation for phonons ☆

Phase transition in MgSiO 3 perovskite in the earth's lower mantle

Iron in the major lower mantle (LM) minerals undergoes a high spin (HS) to low spin (LS) transition at relevant pressures (23-135 GPa). Previous failures of standard first principles approaches to describe this phenomenon have hindered its investigation and the clarification of important consequences. Using a rotationally invariant formulation of LDA + U we report a successful study of this transition in low solute concentration magnesiowustite, (Mg(1-x)Fe(x)(O), (x < 0.2) the second most abundant LM phase. We show that the HS-LS transition goes through an insulating (semiconducting) intermediate mixed spins (MS) state without discontinuous changes in properties, as seen experimentally. We show that the HS state crosses over smoothly to the LS state passing through an insulating MS state where properties change continuously, as seen experimentally.

Spin transition in magnesiowüstite in earth's lower mantle.

[1] The P-V-T equation of state (EOS) of gold is the most frequently used pressure calibration standard in high-P-T in situ experiments. Empirically proposed EOS models, however, severely scatter under high-P-T conditions, which is a serious problem for studies of the deep Earth. In this study, the EOS of gold is predicted using a first-principles electronic structure calculation method without any empirical parameters. The calculated thermoelastic properties of gold compare favorably to experimental data at ambient conditions so that BT0 and B′T0 are 166.7 GPa and 6.12, respectively. Up to V/Va = 0.7, the calculated Gruneisen parameter of gold depends on volume according to the function γ/γa = (V/Va)ζ with γa of 3.16 and ζ of 2.15. On the basis of these data, the validity of previous EOS models is discussed. It is found that the present ab initio EOS provides a 1.3 GPa higher pressure than Anderson's scale at 23 GPa and 1800 K and largely reduces the discrepancy observed between conditions at the transition of Mg2SiO4 and the 660-km seismic discontinuity. However, a discrepancy of about 0.7 GPa still remains between the 660-km discontinuity and the postspinel transition.

https://agupubs.onlinelibrary.wiley.com/doi/pdf/10.1029/2003JB002446

First‐principles prediction of the P‐V‐T equation of state of gold and the 660‐km discontinuity in Earth's mantle

The postperovskite transition in MgSiO(3) at conditions similar to those expected at the D'' discontinuity of Earth's lower mantle offers a paradigm for interpreting the properties of this region. Despite consistent experimental and theoretical predictions of this phase transformation, the complexity of the D'' region raises questions about its geophysical significance. Here we report the thermoelastic properties of Cmcm postperovskite at appropriate conditions and evidences of its presence in the lowermost mantle. These are (i) the jumps in shear and longitudinal velocities similar to those observed in certain places of the D'' discontinuity and (ii) the anticorrelation between shear and bulk velocity anomalies as detected within the D'' region. In addition, the increase in shear modulus across the phase transition provides a possible explanation for the reported discrepancy between the calculated shear modulus of postperovskite free aggregates and the seismological counterpart in the lowermost mantle.

https://www.pnas.org/content/pnas/103/3/543.full.pdf

MgSiO3 postperovskite at D″ conditions

[1] In order to determine an accurate and reliable high-pressure and high-temperature equation of state (EOS) of MgO, unified analyses were carried out for various pressure-scale-free experimental data sets measured at 1 atm to 196 GPa and 300–3700 K, which are zero-pressure thermal expansion data, zero-pressure and high-temperature adiabatic bulk modulus (KS) data, room temperature and high-pressure KS data, and shock compression data. After testing several EOS models based on the Mie-Gruneisen-Debye description for the thermal pressures with the Vinet and the third-order Birch-Murnaghan equations for the 300-K isothermal compression, we determined the K′T0 and γ(V) using a new functional form γ = γ0{1 + a[(V/V0)b − 1]} to express the volume dependence of the Gruneisen parameter. Through least squares analyses with prerequisite zero-pressure and room temperature properties of V0, KS0, α0, and CP0, we simultaneously optimized a set of parameters of K′T0, γ0, a, and b required to represent the P-V-T EOS. Determined new EOS models of MgO successfully reproduced all the analyzed P-V-T-KS data up to 196 GPa and 3700 K within the uncertainties, and the total residuals between calculated and observed pressures were found to be 0.8 GPa in root mean squares. These EOS models, even though very simple, are able to reproduce available data quite accurately in the wide pressure-temperature range and completely independent from other pressure scales. We propose these models for primary pressure calibration standards applicable to quantitative high-pressure and high-temperature experiments.

https://agupubs.onlinelibrary.wiley.com/doi/pdf/10.1029/2008JB005813

Taku Tsuchiya

Papers

Phase transition in MgSiO 3 perovskite in the earth's lower mantle

Spin transition in magnesiowüstite in earth's lower mantle.

First‐principles prediction of the P‐V‐T equation of state of gold and the 660‐km discontinuity in Earth's mantle

MgSiO3 postperovskite at D″ conditions

Unified analyses for P-V-T equation of state of MgO: A solution for pressure-scale problems in high P-T experiments