材料模拟siesta2008年会议教程Lecture3a
- 格式:pdf
- 大小:930.70 KB
- 文档页数:18
2008届高三化学模拟考试题参考答案与评分标准19.(12分)(1)除去表面的油污;氧化铜(各1分)(2) 防止反应剧烈,有液体溅出;避免硝酸分解。
(2分,其它合理答案也给分)(3)避免引入过多NO3-,影响后面的实验(1分)(4)溶液出现晶膜(1分);(5)①CuSO4·5H2O(1分);②重结晶(1分)(6)坩埚钳(1分);避免骤冷导致蒸发皿破裂或蒸发溶液时蒸发皿中溶液的体积不超过它体积的2/3或蒸发溶液时不能蒸干等(2分,其它合理答案也给分)(7)化学(1分)20.(共11分,未标分数的空,每空1分)(1)Fe ;漏斗(2)为减少过滤时硫酸亚铁的损失(3)抑制硫酸亚铁水解(4)Fe2+ + H2C2O4 == FeC2O4↓+ 2H+(2分)(5)①A试管口略向上倾斜;产生的水会回流使试管炸裂;②结晶水;CO、CO2;Fe、FeO21.(13分)第二步:Fe2+(1分) 第三步:②③(各1分,共2分)第五步:2Fe2++H2O2+2H+=2Fe3++2H2O (2分) Fe3++3SCN-=Fe(SCN)3(血红色) (2分)H2O2氧化SCN-,使平衡Fe3++3SCN-Fe(SCN)3左移,红色消失(2分)取一支试管,加入少量FeCl3溶液和几滴KSCN溶液,溶液变为红色,再加入适量H2O2振荡,产生气泡,红色褪去,说明是H2O2氧化了溶液的SCN-离子使溶液褪色(3分) 说明:⑴加入H2O2与KSCN溶液的顺序可以互换;⑵上面离子方程式中的SCN-写成HSCN不扣分;⑶简答中要有仪器、试剂、操作、现象、结论共5个要点,现象“产生气泡”和“红色褪去”2点不能少;⑷若把“溶液褪色”答成“溶液变为黄色或棕色”照样给分。
第六步:还原性(1分)(以上各问中,其他合理答案也给分)22.(9分)(1)0.5(2分);(2)大于(1分);该反应正向为放热反应,化学平衡常数随温度的升高而减小,所以T1℃大于850℃(2分);(3)向左(1分);b(1分);(4)小于(2分)。
山东省2008届高三化学模拟试题汇编:化学与技术(1)1.(08枣庄三诊)【化学——化学与技术】氨在国民经济中占有重要的地位。
现在约有80%的氨用来制造化肥,其余的用作生产其他化工产品的原料。
例如,农业上使用的氮肥如尿素、硝酸铵、磷酸铵、硫酸铵、氯化铵、氨水以及各种含氮混合肥料和复合肥料,都是以氨为原料制成的;氨氧化法制硝酸是工业上制硝酸的主要方法。
(1)下图是合成氨和利用氨制取硝酸、纯碱的简要流程示意图:设备A的名称是,设备B的名称是。
(2)硝酸厂的尾气中含有NO和NO2等污染物,籽了防止污染大气可以用纯碱溶液吸收从吸收塔中放出的尾气,发生的反应如下:Na2CO3+2NO2====NaNO2+NaNO3+CO2但在实际生的中这种方法处理后尾气中的氮的氧化物含量仍难以降到排放标准,历此,也常利用各种燃料气中的甲烷等将氮的氧化物还原为空气主要成分而除去。
写出甲烷与NO2反应的化学反应方程式:。
(3)常压法生产出的硝酸浓度低,尾气中氮的氧化物含量高,对环境会有严重污染。
可采用法和法进行改进。
(4)在纯碱制造过程中,过程①与过程②的顺序能否颠倒?为什么。
答案【化学——化学技术】(1)冷凝器(1分0循环压缩机(1分)(2)CH4+2NO2==N2+CO2+2H2O(2分)(3)全压(1分)综合(1分)(4)不能因为CO2在水中溶解度较小,顺序颠倒后得不到较高浓度的HCO3-,所以没有NaHCO3生成(2分)2.(08山东高考冲刺预测卷)(8分)【化学——化学与技术】2007年10月是索尔维制碱法命名140周年纪念,1867年在巴黎世界博览会上,将氨碱法正式命名为索尔维制碱法。
该法广泛为世界各国采用,后被中国的侯氏制碱法所取代。
索尔维法的生产流程是:索尔维法能实现连续生产,但食盐利用率只有70﹪,且副产品CaCl2没有用途,污染环境。
1940年我国化学家侯德榜先生经过多次实验,冲破了“索尔维法”的技术封锁,并加以改进,食盐利用率达96﹪,得到了纯碱和氯化铵两种产品,被称为“侯氏制碱法”。
The SIESTA Method Introduction to DFTEmilio ArtachoDepartment of Earth SciencesUniversity of CambridgeFirst-principles calculations •Fundamental laws of physics•Set of “accepted” approximations to solve the corresponding equations on a computer •No empirical inputPREDICTIVE POWERFirst principles M. Head-Gordon and E. Artacho(Physics Today, April 08)Different kinds ofapproximation beingused nowadays, ofdifferentaccuracy/efficiencyFundamental laws for the properties of matter at low energiesAtomic scale (chemical bonds etc.)Yes BUTElectrons and nuclei(simple Coulomb interactions)=> Quantum Mechanics ˆ H "({r ri})=E"({r ri})Many-particle problem Schroedinger’s equation is exactly solvable for- Two particles (analytically)- Very few particles (numerically)The number of electrons and nucleiin a pebble is ~10=> APPROXIMATIONS 23!ˆ H "(r r 1,r r 2,...,r r N )=E "(r r 1,r r 2,...,r r N )The SIESTA methodLinear-scaling DFT based onNAOs (Numerical Atomic Orbitals)P. Ordejon, E. Artacho & J. M. Soler , Phys. Rev. B 53, R10441 (1996)•Born-Oppenheimer (relaxations, mol. dynamics)•DFT (LDA, GGA)•Pseudopotentials (norm conserving, factorised)•Numerical atomic orbitals as basis (finite range)•Numerical evaluation of matrix elements (3D grid)Implemented in the S IESTA programJ. M. Soler, E. Artacho, J. D. Gale, A. Garcia, J. Junquera, P. Ordejon &D. Sanchez-Portal, J. Phys.: Condens. Matter14, 2745 (2002)!Many-electron problemOld and extremely hard problem! Different approaches•Quantum Chemistry (Hartree-Fock, CI…)•Quantum Monte Carlo•Perturbation theory (propagators)•Density Functional Theory (DFT)Very efficient and generalBUT implementations are approximate and hard to improve(no systematic improvement)(… actually running out of ideas …)!!!Finite-support atomic orbitals as basisspdf Strictly localised(zero beyond cut-off radius)Density Functional TheoryLDA and GGA:Practical scheme for up to ~1000 atoms Predictive Power:• Accuracy in geometries: better than 0.1 Å• Accuracy in (relative) energies: better than 0.2 eV(often much better -- 0.01 eV)Caveats (many!):• Problems describing weak interactions (Van der Waals)• Problems describing strongly correlated systems• Excited electronic statesIn many cases, GGA is a must:LSDA •NM fcc •in contrast to experiment GGA •FM bcc •Correct lattice constant Experiment •FM bccGGAGGA LSDALSDA Results obtained with Wien2k.Courtesy of Karl H. Schwartz Ground state of IronTreatment of the boundary conditionsIsolated objects(atoms, molecules, clusters)open boundary conditions(defined at infinity)3D periodic objects(crystals)periodic boundary conditions(might be considered as the repetition of abuilding block, the unit cell)Mixed boundary conditions1D periodic (chains)2D periodic (slabs and interfaces)SupercellsM. C. Payne et al., Rev. Mod. Phys., 64, 1045 (1992)Defects Molecules SurfacesSystems with open and mixed periodic boundary conditions are made artificially periodicBloch Theorem:The eigenstates of the one-electron Hamiltonian in aBoundary conditions •Isolated object (atom, molecule, cluster): open boundary conditions(defined at infinity)•3D Periodic object (crystal):Periodic Boundary Conditions• Mixed: 1D periodic (chains)2D periodic (slabs)The SIESTA code•Linear-scaling DFT•Numerical atomic orbitals, with quality control.•Forces and stresses for geometry optimization.•Diverse Molecular Dynamics options.•Capable of treating large systems with modest hardware.•Parallelized.Main SIESTA Referencecomprehensive review of DFT,including most relevant references and exercisesBasics of Electronic Structure MethodsBasics of DFTRigorous and unified account of the fundamental principles of DFTRecap•Born-Oppenheimer: electron-nuclear decoupling •Many-electron -> DFT (LDA, GGA)•One-particle problem in effective self-consistent potential (iterate)•Basis set => Solving in two steps:1. Calculation of matrix elements of H and S2. Diagonalisation•Extended crystals: PBC + k sampling。
2008年全国高考模拟精选试题2008届齐齐哈尔市第八中学高三期中模拟试卷测试题 2019.91,由乙烯和其他无机原料合成环状化合物其合成过程如下(水及其他无机产物均已省略):请分析后回答下列问题:(1)反应的类型分别是①___________、②________________;(2)D物质中的官能团为___________________________;(3)C物质的结构简式___________________,物质X与A互为同分异构体,则X的结构简式为_________________,X的名称为_______________________________;(4)B、D在一定条件下除能生成环状化合物E外,还可反应生成一种高分子化合物,试写出B、D反应生成该高分子化合物的方程式2,下列说法中,正确的是(填序号)_____________A AgCl+NaBr=AgBr+NaCl能在水中进行,是因为AgBr比AgCl更难溶于水B 用渗析法分离淀粉中混有的氯化银杂质C 可以用分液漏斗将甘油和水的混合液体分离D 用碱式滴定管量取20.00毫升高锰酸钾溶液E 配制银氨溶液时,将稀氨水慢慢滴加到硝酸银溶液中,产生沉淀后继续滴加到沉淀刚好溶解为止 F 在氢氧化铁胶体中加入少量硫酸会产生沉淀G 硝酸银溶液通常保存在棕色的试剂瓶中,是因为硝酸银见光易分解 3,下列化学反应的离子方程式正确的是( )(A)用小苏打治疗胃酸过多:HCO 3- +H +=CO 2↑+H 2O (B)往碳酸镁中滴加稀盐酸:CO 32 -+2H +=CO 2↑+H 2O(C)往氨水中滴加氯化铝溶液:Al 3++4OH -=AlO 2- +2H 2O(D)氢氧化钡溶液与稀硫酸反应:Ba 2++SO 42 -+H ++OH -=BaSO 4↓+H 2O 4,向存在大量Na +、Cl -的溶液中通入足量的NH 3后,该溶液中还可能大量存在的离于组是( )(A)K +、Br -、CO 32 - (B)Al 3+、H +、MnO 4- (C)NH 4+、Fe 3+、SO 42 - (D)Ag +、Cu 2+、NO 3- 5,灰锡(以粉末状存在)和白锡是锡的两种同素异形体。
山东省2008届高三化学模拟试题汇编:有机基础(2)1. (08山东省淄博高三模拟)(8分)据《中国制药》报道,化合物C是用于合成某药品的中间体,其合成路线为:已知:回答下列问题:(1)写出下列物质的结构简式: C _________________ ,E ________________(2)A T D的转化中,接反应的先后顺序,写出所涉及反应的反应类型____________________ (3)物质F与D互为同分异构体,其苯环上有两个取代基,FeCh溶液不能使其变色。
则符合上述条件的F的结构有_________________________ 种。
(咖(2)取代氧化还原(3)8 ( 2 分)(2分,错一项扣1分,不出现负分)2. (08山东临沂质量检测一)不同的反应制得下列物质。
COOHCH2CH2OH为有机物A的结构简式,可以通过A分子jCHNOLJ答案(1)(1) 写出 A T C 的化学方程式: ___________________________________________________ 。
(2) 推断B 物质的结构简式 _________________________ ; X 反应类型是 __________________ ;由 D T E 所需的试齐廿是 __________________________________ 。
(3) R 物质属于A 的同分异构体,其性质如下:— 一辺趣显紫色一亦□!何H 静正好完全反应 NH (咼致人先明的液休)试写出符合条件的 R 的同分异构体的结构简式(任写两种):答案3 .已知:HCN 的结构为 H — C 三N ;① R —CN 一哉0 * RCOOH ,② R —Cl+CN ------------ ► R — CN+Cl -( R 为烃基)。
0 — CODH ________a COOHCHBrCH.Br(1)(2)0-COOH-CH :CH :OHCOOH CH=CH(3)OH(只要符合题意均可)玉米芯、甘蔗渣等废物水解发酵后可制得糠醛 ,它是重要的化工原料,它在一定条件下可发生以下变化:^CHOf 屈丫反应类CH J COOCH JCOOCHs昭Ni 加压⑴写出反应类型:② _______________________ ,④ ___________________ ⑵写出反应③的化学方程式: _______________________________________ 写出能证明糠醛中含有醛基的一个化学反应方程式⑶若E 为环状化合物,则其结构简式 _______________________________ 。
2008年高考精选模拟2008年江苏省泰兴中学高三测试题 2019.91,阅读下面的文字,完成:蚌壳使用强力粘合齐紧紧地粘附在岩石、船壳、码头上,这种粘合剂具有抗水性,并能粘附不规则物体。
在蚌类强力粘附力的启发下,美国西北大学研究人员设计出一种新型聚合物胶粘剂,它可粘附在石头、木材、塑料、钢材等任何材料上。
专家称,不同于其他大多数类似功能材料的制作方法,这种胶粘剂主要优点在于更易制作,而且应用非常广泛。
研究小组设计出的这种化合物类似于蚌胶中的有效活性成分,在适当的条件下,可在它依附的任何物体表面形成一层极薄的聚合物薄膜。
无论有机材料还是无机材料,新型胶粘剂都能粘附。
更为重要的是,其中包含的两种化学成分胺和邻苯二酚可在用于神经递质的多巴胺中找到。
在适当的pH值条件下,多巴胺自我组装成聚合物链,从而形成粘附的薄膜。
这种新型胶粘剂将允许在任何物体表面涂布金属或其他功能性材料,如使物体抗菌或促进特定类型细胞生长的材料。
这层涂料形成的膜非常薄,因此不会改变涂布对象的形状,这样就对外科器具进行无菌涂布而不损害其性能。
研究人员一直在研究的另一项应用是净水过滤器,通过制作一种涂布胶粘剂的细小丸粒,当水淹没这些微丸时,胶粘剂就会将水中的毒性金属物质吸附出来。
研究人员还发现,通过传统的光刻技术,该胶粘剂可刻蚀在复杂的环境表面。
在物体表面进行金属盐洗后,金属将吸附在胶粘剂上,这为在任何物体上印刷电子线路提供了可能。
通过的柔性衬底上进行沉积,这种电路可用于制作柔性显示器。
这种新型胶粘剂也引起了其他科学有的极大兴趣。
美国密西根大学的研究人员打算用它来制作将热能直接转化为电能的热电材料。
这些材料必须具有良好的导电性和较差的导热性。
通过将碳纳米管这样的导电材料用新型胶粘剂粘合起来,胶粘剂本身即可以作为热绝缘层。
这种胶粘剂也有一定的限制。
因为,它只能在一定浓度的巴胺和pH值条件下使用。
1.下列对文中所说的新型聚合物胶黏剂解说不正确的一项是()A.这种新型胶粘剂是种化合物,同蚌胶中的有效活性成分相同。
《建筑材料》模拟试题三参考答案The "building materials^ simulation test three reference answersOne, single option (only one of the options below is correct, the right score, no choice, no score) 14Building materials (C) can be classified into inorganic materials, organic materials and composite materials.A, use B, strength C, chemical composition D, physical propertyIn determining the density of the perforated materials, thematerial shall be processed by the following methods, and the volume of the materials shall be determined by the density bottle after drying. (C)A, processed into A proportion bottle shape B and ground into fine powderC, grind up the particle I), make a cubeWhich group is the physical nature of the stone material? (D)II I , apparent density, IV III water resistance, frost resistance, compressive strength V, wearability VI, polishingA, I, II, IV B, II, III, V C, III, IV, VI D, I , II, IIIIn the construction project, the application of lime is not the correct person (D).A, the preparation of lime mortar B, the distribution of grey soil and sanheiC, the preparation of the cement slurry with no clinker cement D and the foundation of the preparationThe cement label is determined according to which of the following age of compressive strength? (C)A, 7 days B, 14 days C, 28 days D, 30 daysWhen making cement, add the right amount (C) in order to adjust the setting time of the cement.A, lime B, and slag: C, gypsum; D, fly ash.7, triethanolamine is the admixtures of concrete, which is the admixtures of the following properties? (D)A, air agent B, water repellent C, accelerator D, early strengthIn the preparation of anti~x and r ray concrete, choose (D)A, slag cement B, silicate cement C, high alumina cement D, barium cementThe material that should be chosen for the wall of high building safety channel (non-1oad~bearing wall) is (D).A, steel mesh foam plastic wall board (tepper plate) B, sintered hollow brick C, gas concrete block D, gypsum hollow stripIn the design, it is A reference value to the sigma s/sigma b, and in A certain range sigma s/sigma b indicates that the steel is working at more than the yield point (A).A, the reliability is higher B, the reliability is lower C, not safe D, the deformation is smallThe force characteristic of wood is (C)A, higher than strength B, certain elasticity, plasticity, toughness C, anisotropy D, thermal conductivityThe composition of paint does not include (C).A, the membrane material B, the auxiliary film substance C, fibrous material D, dispersant materialIn the following materials, the best effect of low frequency absorption is (C)A and 3cm of mineral wool are attached to the wallB and 2. 5 cm soft boards on the wa11The c~3 plywood is attached to the wooden keel, with 10cm thick air layer D and 3cm thick industrial felt against the wallIn the following four kinds of glass, which glass is processed, cannot be cut and reprocessed? (B)A, wire glass B, steel glass C, ground glass D, polished glassTwo or more choices (at least two of the choices below are correct, the right score, no score, and the missing score) 10In the following materials, (B, C, D) are inorganic gelsA, limestone B, cement C, lime D, plaster E, gravel(B, C)A, the adhesive force is high B, the resistance is good C, the acid is good D, the plasticity is good, the water resistance is goodIn order to improve the compactness of cement, the measures are (A, B, C, D) to improve the anti-permeabi1ity of cement concrete.A, reasonable selection of concrete varieties B, reducing water ash ratio C, increasing the density D, adding protective layer E, and more waterThe choice of water for ordinary concrete is mainly based on (A, B, and E).A, coarse aggregate type B, slump C, water ash ratio D, fine aggregate type E, coarse aggregate sizeIn the design of reinforced concrete and steel structure, the basis of design is (A, C).A, yield strength B, tensile strength C, sigma 0. 2 D, elasticlimit (2) 20 points are made when the following description is correct and, if there is a mistake, correct the errorWhen the porosity of the material is constant, the smaller the pore size, the higher the intensityThe lower the critical temperature of the steel, the worse the performance of the low temperature resistance (good).The strength of silicate cement and slag silicate cement, which is 42. 5 R strength grade, is the same as the early strength of Portland cement.After the concrete is mixed with a small amount of the gas, it will form a small bubble, which will cause the concrete to decrease its permeability.When the concrete compressive test, the surface of the test is lubricants, the test result will be lower than the lubricant.Low brick color shallow, absorb water rate is big, unfavorable make foundation.The design of the mix of asphalt mixture shall include the design of the target matching ratio, the design of production mix ratio and the verification of the production mix ratio.The polymerization reaction (no) has low molecular attachment.Epoxy resin adhesives have the advantage of shrinking when they are stiff and stiff, but they are less tolerant (good).Sound insulation material must be a sound absorber.Four, the noun explains 16 pointsAccumulation density: the mass of the unit volume in the form of powder or granular material.Yield strength: when stress exceeds the elastic limit, the deformation increases rapidly, and in addition to producing elastic deformation, some plastic deformation is produced. When stress reaches point B, the plastic strain increases dramatically, and the curve shows a small, fluctuating platform, which is called submission. The maximum and mini mum stress of this stage is called the upper yield point and the lower yield point. Due to thestability of the lower yield point, it is called yield point or yield strength as a measure of material resistance.Creep: the plastic deformation of the concrete in the direction of the force of the long constant load.Emulsified asphalt: it is a uniform asphalt product made by emulsification process by emulsifying agent and stabilizer of petroleum asphalt or coal asphalt, also called asphalt emulsion.Briefly answer the following questions 20 pointsWhy not the same performance of the same material?Solution: for example, a material composed of silica, which is amorphous silica and quartz is crystalline silica. They have different molecular structures, so they have different properties.Why is the unburned brick not suitable for underground?Answer: the unburnt place brick color shallow, characterized by low intensity, and big pore, bibulous rate is high, when used in underground, absorb more water after strength decline further.Not suitable for underground.The construction period of a house is shorter, and the existing strength level is the choice of 42. 5 silicate cement and slag cement. From the point of view of helping to finish theconstruction period, it is advantageous to choose which cement.Answer: the same strength grade of silicate cement and slag cement its 28 d strength index is the same, but the strength index of 3 d is different. 3 days of slag cement compressive strength and flexural strength is lower than the same strength grade of Portland cement, Portland cement early strength high, if need other properties can be met, judging by shorten the construction period selection of Portland cement.4, why does the concrete shrink less when curing under wet conditions, and shrink when curing under dry conditions, but barely shrink when it is maintained in water?A: when the concrete is maintained under dry conditions, the contents of the pores in the concrete are higher because of the insufficient water process, and the drying shrinkage is larger. When curing under wet conditions, the amount of water is more abundant and the number of capillary gaps is relatively small, so the shrinkage value is smaller. When concrete curing in water, the water within the capillary porosity won,t bend, don,t cause capillary pressure, so will not produce concrete contraction, and because the gel surface adsorption of water, increase the distancebetween the gel particles, makes concrete almost do not produce shrink in the water. But when the concrete is kept in the air, the concrete also produces a dry shrinkage, although the dry shrinkage is less than the concrete that is kept in the air.Six, count twenty1, use 425 # cement, and the moisture content of 2% of net natural sand, medium sand, the packing density of 1500 kg/m3, configure MIO.0 masonry cement mortar, masonry based, clay brick construction level is general, calculation of cement mortar construction mixture ratio. (10)Solution: mortar mix strength - 10. 0 = 0. 645 x 2. 5 = 11. 61 MPa (1 point)Calculate the amount of cement in lm3 mortar (3 points)Less than 200Kg, 200Kg (2 points)The amount of sand in the construction is 1500 times (1 + 0. 02) 1530Kg (2 points)Construction mix cement: water = 200:1530:300 = 1:7.65:1. 5 (2)2, a pine specimen can be measured, the moisture content of 11%, at this point the arrange grain compressive strength is 64. 8 MPa, ask: (1) the standard moisture content condition its compressive strength is how much? (2) what is the intensity of the pinewood water ratio of 20%, 30% and 40% respectively? (the fiber saturationpoint of the pine tree is 30%, the alpha of pine tree is 0.05) (3) the water rate increases with the moisture content, and how is the law of compressive strength of the wood? (10)Solution: (1) the compressive strength of the standard moisture contentKnown: W = 11 percent, fll = 64. 8 MPa, alpha = 0.05. the(2)when W = 20%When W 二30%When W 二40%F40 二f30 二27.28 Mpa(3)when the moisture content from 11% to 15%, 20%, 30%, 40%, the compressive strength change law for its smooth lines: when moisture content is less than 30%, with the increase of the moisture content of lumber, the timber of the compressive strength is decreased obviously; When the moisture content increased to 30%, the compressive strength no longer decreased.。
2008年全国高考模拟精选试题2008学年度江苏省如皋、海安联合第一学期期中调研考试测试题 2019.91,图1是氯碱工业中离子交换膜电解槽示意图,其中离子交换膜为“阳离子交换膜”,它有一特殊的性质--只允许阳离子通过,而阻止阴离子和气体通过。
(1)电解后得到的氢氧化钠溶液从口流出(填字母代号),b口排出的是气体,电极1应连接电源的极(填“正”或“负”);理论上讲,从f口加入纯水即可,但实际生产中,纯水要加入一定量的NaOH溶液,其原因是和。
(2)图2是根据氯碱工业中离子交换膜技术原理,设计的电解Na2SO4溶液生产NaOH和H2SO4溶液的装置。
请回答:a为(填“阳”或“阴”)离子交换膜;从E口流进的物质的化学式(若为溶液,则写出溶质的化学式)。
2,已知:①A、B、C为常见的单质,且单质B、C的元素同一主族,单质B、C的相对分子质量相等;②F为正盐,B和I为气体且B无气味;③沉淀H既可溶于盐酸又可溶于NaOH溶液,D、E的相对分子质量与H相同,向一定量的F溶液中逐渐加入固体粉末D或E,当D或E与F以物质的量之比3:1反应时,生成的沉淀H的量最多。
其物质间的转化关系如下:(1)写出D的电子式,E的化学式。
(2)写出反应①的离子反应方程式。
写出反应②的离子反应方程式。
3,气体分子中的极性键在红外线的照射下,易像弹簧一样作伸缩和弯曲运动,从而产生热量。
下列气体不属于温室效应气体的是()A.CO2 B.N2O C.CH4 D.N24,已知“凡气体分子总数增多的反应一定是熵增大的反应”。
一定条件下,下列反应不可能自发进行的是()A.2O3(g)=3O2(g) △H<0 B.2CO(g)=2C(s)+O2(g) △H >0C.N2(g)+3H2(g)=2NH3(g) △H<0 D.CaCO3(s)=CaO(s)+CO2(g) △H>05,下列化学用语表达正确的是()A.丙烷的分子结构模型示意图:B .Na 2S 的电子式:C .丙烯的结构简式:CH 3CH 2CH 2D .氢硫酸的电离方程式:H 2S+H 2O=H 3O ++HS -6,下列有关物质分类的说法正确的是( ) A .O 2和O 3、H 2和D 2、H O 和H O 都互为同素异形体 B .纯碱、烧碱、碱式碳酸铜都属于碱类物质 C .煤、石油和天然气都属于化石能源 D .CH 2Cl 2、CH 4O 、C 2H 4O 2一定是纯净物7,下列有关物质类别判别的依据正确的是( ) A .原子晶体:晶体的熔点是否很高 B .电解质:水溶液是否导电C .离子化合物:是否含有离子键D .共价化合物:是否含有共价键8,下列过程或现象与盐类水解无关的是( ) A .加入硫酸铜溶液加快制氢气的速度 B .硫酸铝溶液不能置于铁质容器中 C .用热的纯碱溶液去除油污 D .浓硫化钠溶液有硫化氢的气味9,下列大小或强弱比较正确的是( )A .原子半径:Cl >SB .稳定性:HCl >HBrC .酸性:H 2SiO 3>H 2CO 3D .碱性:Al(OH)3>Mg(OH)210,可用图装置制取(必要时可加热)和收集的气体是( )182162A.氯酸钾溶液与二氧化锰反应制氧气 B.浓氨水与氢氧化钙固体制氨气C.乙醇和浓硫酸(170℃)制乙烯 D.铜和浓硝酸制二氧化氮测试题答案1, (1)d C12正,增强溶液的导电性和不影响NaOH纯度(2)阴;H2O(加少量稀H2SO4)2,(2)①6Na2O2+4A13++6H2O=4A1(OH)3↓+3O2+12Na+②3S2-+2A13++6H2O=2A1(OH)3↓+3H2S↑3, D4, B5, A6, C7, C8, A9, B10, D。
Introduction to SIESTA
Julian Gale
~ N3
~ N
G. Galli and M. Parrinello, Phys. Rev Lett. 69, 3547 (1992)
“Divide and Conquer”x 2
Large system
W. Yang, Phys. Rev. Lett. 66, 1438 (1992)
•LCAO:
G.Scuseria (GAUSSIAN),
M. Head-Gordon (Q-CHEM)
M. Challacombe (MONDOscf)
SIESTA
S. Kenny &. A Horsfield (PLATO)
J. Hutter, M. Parrinello
•Psync functions (ONETEP)
C.-K. Skylaris, P.
D. Haynes, A. Mostofi & M.C. Payne •B-splines in 3D grid
D. Bowler & M. Gillan (CONQUEST)
•Finite-differences (nearly O(N))J. Bernholc
Emilio Artacho Julian Gale Alberto García Javier Junquera Richard Martin Pablo Ordejón Daniel Sánchez-Portal
José Soler +…..
•Born-Oppenheimer •DFT (LDA/GGA)
•
Norm-conserving pseudopotentials
•Optimisation •Dynamics •Phonons •
Electronic properties
Key Steps in DFT calculation •Calculating H (and S) matrices
- Hartree potential
- Exchange-correlation potential
- Kinetic / overlap / pseudopotentials •Solving for self-consistent solution - Diagonalisation
- Order N
x
z y m
l lm lm p p p m l m m m m P C Y ,,1,0,1,10if )cos(0if )sin()(cos ),(!
+"==#$
%&<'=(()()
Numerical Pseudo-Atomic
Orbitals
Fireballs
O. F. Sankey & D. J. Niklewski, Phys. Rev. B 40, 3979 (1989)
A different cut-off radius for
A single parameter
Energy shift
Convergence vs Energy shift of
Bond lengths Bond energies E. Artacho et al. Phys. Stat. Solidi (b) 215, 809 (1999)
Beyond the minimal basis set
• Split-norm for multiple-zetas
• Polarization functions
• Better basis variationally & other results • Removes the discontinuity in the derivative
k
k k R r r k r
R r r R kR kr d e S d e d S i i )()()()()
2(1)()()()(213/22121!!!"!!!!!###==$=%$Evaluate by special FFT with cutoff of 2,500 Ry Done once and for all at initialisation
Sparsity & order-N memory
Basis orbitals Non-overlap interactions
1234
5
Density: Grid Auxiliary Basis
. . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . .
. . . . . . . . . . . . . . . .
. . . . . . . . . . . . . . . .
. . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . .. . . . .
)
(r r µ!)(r r !"Fineness of grid controlled by a single number Kinetic energy cutoff (cf planewaves)
real-space grids
–FFT (O(NlnN))
–Multigrid (O(N))
Fast multipoles
Head-Gordon
Scuseria !i local
r ()=!i r ()"!i
n a
r ()="14#e $2V i local r ()
The “Eggbox”•Sensitivity to positions of atoms relative to grid •Breaks translational invariance
•Minimising the eggbox effect
•Increase mesh cutoff
•Grid-cell sampling
•Eggbox correction
•Filtering
Periodic Boundary Conditions (PBC)
M. C. Payne et al , Rev. Mod. Phys., 64, 1045 (92)
Defects Molecules Surfaces
Aperiodic systems: Supercell approximation
Atoms in the unit cell are periodically repeated
throughout space along the lattice vectors
Periodic systems and crystalline solids: √
What is needed for a SIESTA
calculation?
•Select functional - LDA or GGA?
•Choose & test pseudopotentials
•Set basis set quality:
•How many “zetas”?
•Polarisation functions?
•Spatial extent of orbitals - precision vs CPU time
•DZP with an energy shift of 0.01 Ry is usually OK
•BUT always check!
•Check convergence of mesh
•Unit cell choice (for finite systems)
•K-point convergence - to be discussed tomorrow…..。