共查询到20条相似文献,搜索用时 203 毫秒
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刘海风张弓木张其黎宋红州李琼赵艳红孙博宋海峰 《高压物理学报》2018,(5):1-24
针对近二十多年的氢氘物态方程理论研究工作进行了综述分析,结合本课题组改进的自由能模型、直接量子蒙特卡洛和量子分子动力学方法的模拟结果,对多个研究小组采用不同方法获得的氢氘宽区物态方程数据进行了定量评估分析。结果表明:在当前理论框架下,仅基于第一原理数值模拟得到的氢氘物态方程能够描述的热力学相空间有限;多模型集成的H-REOS.3数据库在105K以下温度与数值模拟结果的相对差别较大,且数据稀少,二者均不能满足工程应用需求。建议采用基于半经验模型的宽区域物态方程研究方法,即结合高精度的实验研究、数值模拟和解析模型,构建满足工程应用需求的氢氘宽区实用物态方程。 相似文献
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针对近二十多年的氢氘物态方程理论研究工作进行了综述分析,结合本课题组改进的自由能模型、直接量子蒙特卡洛和量子分子动力学方法的模拟结果,对多个研究小组采用不同方法获得的氢氘宽区物态方程数据进行了定量评估分析。结果表明:在当前理论框架下,仅基于第一原理数值模拟得到的氢氘物态方程能够描述的热力学相空间有限;多模型集成的H-REOS.3数据库在105K以下温度与数值模拟结果的相对差别较大,且数据稀少,二者均不能满足工程应用需求。建议采用基于半经验模型的宽区域物态方程研究方法,即结合高精度的实验研究、数值模拟和解析模型,构建满足工程应用需求的氢氘宽区实用物态方程。 相似文献
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氮的高温高压物态方程以及相图对于研究和制备高能量密度含能材料至关重要.本文采用基于密度泛函理论的分子动力学模拟方法,研究了液氮的高温高压行为,给出900—25000 K, 2—200 GPa区间流体氮的物态方程以及组分、相态变化.在上述相空间,观察到流体氮分子相-聚合物相以及聚合物-原子相的相变发生.获得的液氮Hugoniot理论曲线与实验结果吻合较好,发现30—60 GPa区间Hugoniot曲线的软化与分子-聚合物流体相的相变有关;在60 GPa后Hugoniot曲线变陡峭与流体氮进入聚合物相区有关. 相似文献
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爆轰的ZND理论,作为一个理论是需要经过严格检验之后才能承认其成立的。美国科学家做了这样的检验,但由于缺乏对爆轰产物物态方程的了解,没有能得出肯定的检验结论。用分子间有强排斥作用与分子作完全自由平动的液态物态方程(R-T物态方程)所做的检验表明爆轰的ZND理论是成立的。 相似文献
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《物理学报》2016,(23)
在热力学中,一个封闭体系的完全物态方程指由两个状态量为自变量所确定的一种函数关系,由这个关系能够导出所有其他热力学量之间的关系.比如亥姆霍兹自由能F表示为体系的比体积v和温度T的函数F(v,T)时,就是这种完全物态方程.但是这种完全物态方程至今没有实际计算的表达式.我们以等温压强函数pT(v)和建立在德拜模型基础上的定容比热函数Cv(v,T)为基础,建立了一个有具体函数表达式的完全物态方程.用这种完全物态方程对几种固体金属材料进行了实际计算,所导出的热力学状态量和物性参数,与实验测量能够比较好地符合.这种完全物态方程在高温高压物理领域具有一定的应用价值. 相似文献
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We present a simplified relativistic configuration interaction method (SRCI), by which all the energy levels and oscillator strengths in each transition array can be calculated. There exist generalized quasi-sum relations for the calculated oscillator strengths in the relevant transition arrays by the SRCI and by an unresolved transition array model (UTA). Based on UTA and the detailed configuration accounting (DCA), with a fully relativistic treatment incorporated with the quantum defect theory, the X-ray absorption spectra for any middle- and high-Z plasmas or composite plasmas can be calculated with much less computational efforts. The gross features of calculated spectra by DCA-UTA are in agreement with the relevant experimental measurements, except some detailed structures in some narrow spectral ranges. Such detailed structures can be calculated by SRCI incorporated with DCA-UTA. As an illustrative example, the absorption spectra of Ge plasmas are calculated by DCA-UTA-SRCI and are in agreement with the experimental opacity data. Therefore, the theoretical method (DCA-UTA-SRCI) verified by experimental measurements will not only be a basic tool to provide “precision” opacity data for the inertial confinement fusion research (ICF) and studies in stellar physics but also can be used to analyze the relevant diagnostic measurements for ICF plasmas. 相似文献
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推导出了基于高斯分布的毫米波的功率分布函数,并分别根据传统的pennes方程和新提出的HBHE方程以及毫米波在动物皮肤内的传播特性,建立了33.5 GHz毫米波不同辐照强度下的大鼠皮肤的非稳态多层传热模型,在二维柱坐标下进行离散计算,得到了长时间辐照条件的温度变化规律,并将理论结果与实验数据进行了比较,发现HBHE的结果与实测结果更为吻合,特别是在高功率条件辐照下,与实测结果基本一致,验证该理论模型的优越性。 相似文献
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An analytical approach for simultaneously determining an inelastic mean free path (IMFP), a surface excitation parameter (SEP) and a differential SEP (DSEP) with absolute units was applied for the analysis of absolutely measured reflection electron energy loss spectra for Au. The IMFP, SEP and DSEP in Au for 300-3000 eV electrons are successfully obtained. The obtained DSEPs show a reasonable agreement with those theoretically calculated. The present SEPs were compared with those calculated by several empirical equations, revealing that the present SEPs are close to those calculated using the Oswald's equation. The IMFPs for Au determined by the present analysis were compared with those calculated by the TPP-2M predictive equation, revealing that the present IMFPs are in fairly good agreement with those calculated by the TPP-2M equation. The results confirmed that the present approach is effective for experimentally determining the SEP, DSEP, and IMFP for electrons in solids. 相似文献
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Naoyuki Amemiya Kengo Miyamoto Shun-ichi Murasawa Hideki Mukai Kazuya Ohmatsu 《Physica C: Superconductivity and its Applications》1998,310(1-4):30-35
AC losses in Bi-2223 superconducting tapes carrying AC transport current and/or exposed to DC or AC magnetic field are calculated with a numerical model based on the finite element method. Superconducting property is given by the E–J characteristic represented by a power law using equivalent conductivity. First, transport loss and magnetization loss are calculated numerically and compared with measured values. The calculated losses almost agree with the measured losses. Frequency dependencies of calculated and measured transport losses are compared with each other. Next, the influence of DC external magnetic field on the transport loss is studied. DC external magnetic field reduces n that is an exponent in the power law connecting resistivity and current density. The numerically calculated transport loss increases with increasing DC magnetic field. Finally, the total loss of superconducting tape carrying AC transport current in AC magnetic field is calculated. In the perpendicular magnetic field, the calculated total loss is lager than the sum of the transport loss and the magnetization loss, while they almost agree with each other in the parallel magnetic field. 相似文献
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First-principles study of the local structure and crystal field of Yb2+ in sodium and potassium halides 下载免费PDF全文
The local coordination structures around the doping Yb 2+ ions in sodium and potassium halides were calculated by using the first-principles supercell model.Both the cases with and without the charge compensation vacancy in the local environment of the doping Yb 2+ were calculated to study the effect of the doping on the local coordination structures of Yb 2+.Using the calculated local structures,we obtained the crystal-field parameters for the Yb 2+ ions doped in sodium and potassium halides by a method based on the combination of the quantum-chemical calculations and the effective Hamiltonian method.The calculated crystal-field parameters were analyzed and compared with the fitted results. 相似文献
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神东煤镜质组结构模型红外光谱的量子化学计算 总被引:2,自引:0,他引:2
为了煤的洁净、高效和高附加值利用,需要从分子水平上了解煤的结构。在文献[5]中,作者以元素分析和13C核磁共振为依据构建了神东煤镜质组(SV)的结构模型,所建模型的13CNMR模拟计算结果能很好的和实验结果比对,为了进一步验证该模型的准确性,以半经验量子化学计算方法VAMP对SV模型结构的红外谱进行了计算。结果显示模拟计算得到的红外谱图与实验谱图相比峰形相似,但整个计算谱明显偏向高波数区域。经过对相关模型化合物的红外谱进行计算,其原因是半经验方法计算所得官能团结构的振动频率均高于实验测试结果。依此对SV结构模型的红外模拟谱进行修正,修正后实验和模拟谱图能很好地吻合,这进一步证实SV结构模型可以真实的反映神东煤镜质组的结构组成特点。 相似文献
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凹面光栅型波长解复用器的标量波动分析 总被引:5,自引:1,他引:4
利用标量波动衍射理论,通过对光栅槽面的数值积分,计算了罗兰圆型集成二维凹面光栅像点的光强分布。给出了光线追变法难以得到的光栅槽面沿光栅圆不同方位刻划所引起的成像点对于光栅方程计算位置的偏离;在对色散和分辩力的分析上,获得了与光线追迹法很好的一致性;分析了光栅的槽面波、光源的模场宽度以及因工艺产生的槽面圆角对光栅成像的影响;最后给出了光栅的波像差和光线像差的计算。 相似文献
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在超重核区(Z≥104)使用文献[7—9]给出的3组参数应用Viola-Seaborg公式计算了α衰变寿命,所得结果与实验值进行比较,发现其结果与实验值相差较大。为此,利用最小二乘法分别在重核区和超重核区重新对参数进行了拟合,得到的计算结果与实验值相比符合得较理想,尤其是由超重核得到的参数的结果非常理想。 相似文献
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利用Gaussian98程序HF,MP2和G2方法和除cc-pVQZ外基组对大量分子进行了几何优化和单点能计算,并将结果与实验数据进行了比较。The structure geometry and single point energy of small molecule are calculated by HF, MP2 and G2 methods and all base sets (except cc-pVQZ)available in Gaussian98 program software package. All these results are compared with the experimental data. It indicates that the molecule geometries optimized by G2 method in Gaussian98 are always in good accordance with experimental results, but the single point energy calculated by MP2 or G2 method differs some much from the experimental data. It is unsuitable to calculate the heat of formation through the single point energy of reactant calculated by methods and base sets provided by Gaussian98. 相似文献