Interference of Two Closely Spaced Strip Footings on Sand Using Model Tests

By using small scale model tests, the interference effect on the ultimate bearing capacity of two closely spaced strip footings, placed on the surface of dry sand, was investigated. At any time, the footings were assumed to (1) carry exactly the same magnitude of load; and (2) settle to the same extent. No tilt of the footing was allowed. The effect of clear spacing (s) between two footings was explicitly studied. An interference of footings leads to a significant increase in their bearing capacity; the interference effect becomes even more substantial with an increase in the relative density of sand. The bearing capacity attains a peak magnitude at a certain (critical) spacing between two footings. The experimental observations presented in this technical note were similar to those given by different available theories. However, in a quantitative sense, the difference between the experiments and theories was seen to be still significant and it emphasizes the need of doing a further rigorous analysis in which the effect of stress level on the shear strength parameters of soil mass can be incorporated properly.

Bearing capacity of circular footing on geocell-sand mattress overlying clay bed with void

The potential benefits of providing geocell reinforced sand mattress over clay subgrade with void have been investigated through a series of laboratory scale model tests. The parameters varied in the test programme include, thickness of unreinforced sand layer above clay bed, width and height of geocell mattress, relative density of the sand fill in the geocells, and influence of an additional layer of planar geogrid placed at the base of the geocell mattress. The test results indicate that substantial improvement in performance can be obtained with the provision of geocell mattress, of adequate size, over the clay subgrade with void. In order to have beneficial effect, the geocell mattress must spread beyond the void at least a distance equal to the diameter of the void. The influence of the void over the performance of the footing reduces for height of geocell mattress greater than 1.8 times the diameter of the footing. Better improvement in performance is obtained for geocells filled with dense soil. (C) 2008 Elsevier Ltd. All rights reserved.

Tracking and identifying wastewater toxicants and assessing their biodegradation products

Screening of wastewater effluents from municipal and industrial wastewater treatment plants with biotests showed that the treated wastewater effluents possess only minor acute toxic properties towards whole organisms (e.g. bacteria, algae, daphnia), if any. In vitro tests (sub-mitochondrial membranes and fish hepatocytes) were generally more susceptible to the effluents. Most of the effluents indicated the presence of hormonally active compounds, as the production of vitellogenin, an egg yolk precursor protein, was induced in fish hepatocytes exposed to wastewater. In addition, indications of slight genotoxic potential was found in one effluent concentrate with a recombinant bacteria test. Reverse electron transport (RET) of mitochondrial membranes was used as a model test to conduct effluent assessment followed by toxicant characterisations and identifications. Using a modified U.S. EPA Toxicity Identification Evaluation Phase I scheme and additional case-specific methods, the main compound in a pulp and paper mill effluent causing RET inhibition was characterised to be an organic, relatively hydrophilic high molecular weight (HMW) compound. The toxicant could be verified as HMW lignin by structural analyses using nuclear magnetic resonance. In the confirmation step commercial and in-house extracted lignin products were used. The possible toxicity related structures were characterised by statistical analysis of the chemical breakdown structures of laboratory-scale pulping and bleaching effluents and the toxicities of these effluents. Finally, the biological degradation of the identified toxicant and other wastewater constituents was evaluated using bioassays in combination with chemical analyses. Biological methods have not been used routinely in establishing effluent discharge limits in Finland. However, the biological effects observed in this study could not have been predicted using only routine physical and chemical effluent monitoring parameters. Therefore chemical parameters cannot be considered to be sufficient in controlling effluent discharges especially in case of unknown, possibly bioaccumulative, compounds that may be present in small concentrations and may cause chronic effects.

Relaxation system based sub-grid scale modelling for large eddy simulation of Burgers' equation

An implicit sub-grid scale model for large eddy simulation is presented by utilising the concept of a relaxation system for one dimensional Burgers' equation in a novel way. The Burgers' equation is solved for three different unsteady flow situations by varying the ratio of relaxation parameter (epsilon) to time step. The coarse mesh results obtained with a relaxation scheme are compared with the filtered DNS solution of the same problem on a fine mesh using a fourth-order CWENO discretisation in space and third-order TVD Runge-Kutta discretisation in time. The numerical solutions obtained through the relaxation system have the same order of accuracy in space and time and they closely match with the filtered DNS solutions.

Experiments on interaction between current-induced vibration and scour of submarine pipelines on sandy bottom

In order to understand the dynamic behavior of submarine pipelines exposed to current and the mechanism of the interaction between current-induced vibration and scour of pipelines on a sandy bottom, an experimental investigation is conducted with a small scale model A test model which can be tested in the flume is set up by taking into account the typical working conditions of the pipelines and by applying the similarity theory. The interactions between the shape of the scour hole and the behavior of the pipeline as well as the flow patterns of the current are detailed, and the interaction mechanism outlined. The effect of vibration of the pipeline on the development of dynamic scour at different stages is found out. The proposed experimental method and test results provide an effective means for design of marine pipelines against scouring.

Electromechanical influence of crack velocity at bifurcation for poled ferroelectric materials

The piezoelastodynamic field equations are solved to determine the crack velocity at bifurcation for poled ferroelectric materials where the applied electrical field and mechanical stress can be varied. The underlying physical mechanism, however, may not correspond to that assumed in the analytical model. Bifurcation has been related to the occurrence of a pair of maximum circumferential stress oriented symmetrically about the moving crack path. The velocity at which this behavior prevails has been referred to as the limiting crack speed. Unlike the classical approach, bifurcation will be identified with finite distances ahead of a moving crack. Nucleation of microcracks can thus be modelled in a single formulation. This can be accomplished by using the energy density function where fracture initiation is identified with dominance of dilatation in relation to distortion. Poled ferroelectric materials are selected for this study because the microstructure effects for this class of materials can be readily reflected by the elastic, piezoelectic and dielectric permittivity constants at the macroscopic scale. Existing test data could also shed light on the trend of the analytical predictions. Numerical results are thus computed for PZT-4 and compared with those for PZT-6B in an effort to show whether the branching behavior would be affected by the difference in the material microstructures. A range of crack bifurcation speed upsilon(b) is found for different r/a and E/sigma ratios. Here, r and a stand for the radial distance and half crack length, respectively, while E and a for the electric field and mechanical stress. For PZT-6B with upsilon(b) in the range 100-1700 m/s, the bifurcation angles varied from +/-6degrees to +/-39degrees. This corresponds to E/sigma of -0.072 to 0.024 V m/N. At the same distance r/a = 0.1, PZT-4 gives upsilon(b) values of 1100-2100 m/s; bifurcation angles of +/-15degrees to +/-49degrees; and E/sigma of -0.056 to 0.059 V m/N. In general, the bifurcation angles +/-theta(0) are found to decrease with decreasing crack velocity as the distance r/a is increased. Relatively speaking, the speed upsilon(b) and angles +/-theta(0) for PZT-4 are much greater than those for PZT-6B. This may be attributed to the high electromechanical coupling effect of PZT-4. Using upsilon(b)(0) as a base reference, an equality relation upsilon(b)(-) < upsilon(b)(0) < upsilon(b)(+) can be established. The superscripts -, 0 and + refer, respectively, to negative, zero and positive electric field. This is reminiscent of the enhancement and retardation of crack growth behavior due to change in poling direction. Bifurcation characteristics are found to be somewhat erratic when r/a approaches the range 10(-2)-10(-1) where the kinetic energy densities would fluctuate and then rise as the distance from the moving crack is increased. This is an artifact introduced by the far away condition of non-vanishing particle velocity. A finite kinetic energy density prevails at infinity unless it is made to vanish in the boundary value problem. Future works are recommended to further clarify the physical mechanism(s) associated with bifurcation by means of analysis and experiment. Damage at the microscopic level needs to be addressed since it has been known to affect the macrocrack speeds and bifurcation characteristics. (C) 2002 Published by Elsevier Science Ltd.

Coastal engineering investigation at Jupiter Inlet, Florida

A fixed-bed hydraulic model of Jupiter Inlet, Florida, was constructed for the purpose of testing measures designed to remedy problems of sediment erosion and deposition in the inlet area. Both tide-induced flows as well as waves were simulated in the model which was built on an undistorted scale of 1:49. Model verification was based on prototype measurements of waves, tides and currents. Results have been interpreted in terms of the influence of various proposed remedial schemes on flow velocity magnitude, distribution and wave height at various locations within the study area. A stability parameter has been utilized for evaluating the degree of sediment erosion or deposition at a given location. Various structural solutions were examined in the model. It is proposed that, in the initial phase of solution implementation, sediment removal/nourishment methods be used primarily to mitigate the existing problems. New structures, as per model test results, should be installed under subsequent phases, only if sediment management procedures do not prove to be adequate. The currently followed procedure of periodic sand trap dredging may be extended to include the new dredging/nourishment requirements. (PDF contains 245 pages.)

Subgrid scale fluid velocity timescales seen by inertial particles in large-eddy simulation of particle-laden turbulence

Large-eddy simulation (LES) has emerged as a promising tool for simulating turbulent flows in general and, in recent years,has also been applied to the particle-laden turbulence with some success (Kassinos et al., 2007). The motion of inertial particles is much more complicated than fluid elements, and therefore, LES of turbulent flow laden with inertial particles encounters new challenges. In the conventional LES, only large-scale eddies are explicitly resolved and the effects of unresolved, small or subgrid scale (SGS) eddies on the large-scale eddies are modeled. The SGS turbulent flow field is not available. The effects of SGS turbulent velocity field on particle motion have been studied by Wang and Squires (1996), Armenio et al. (1999), Yamamoto et al. (2001), Shotorban and Mashayek (2006a,b), Fede and Simonin (2006), Berrouk et al. (2007), Bini and Jones (2008), and Pozorski and Apte (2009), amongst others. One contemporary method to include the effects of SGS eddies on inertial particle motions is to introduce a stochastic differential equation (SDE), that is, a Langevin stochastic equation to model the SGS fluid velocity seen by inertial particles (Fede et al., 2006; Shotorban and Mashayek, 2006a; Shotorban and Mashayek, 2006b; Berrouk et al., 2007; Bini and Jones, 2008; Pozorski and Apte, 2009).However, the accuracy of such a Langevin equation model depends primarily on the prescription of the SGS fluid velocity autocorrelation time seen by an inertial particle or the inertial particle–SGS eddy interaction timescale (denoted by $\delt T_{Lp}$ and a second model constant in the diffusion term which controls the intensity of the random force received by an inertial particle (denoted by C_0, see Eq. (7)). From the theoretical point of view, dTLp differs significantly from the Lagrangian fluid velocity correlation time (Reeks, 1977; Wang and Stock, 1993), and this carries the essential nonlinearity in the statistical modeling of particle motion. dTLp and C0 may depend on the filter width and particle Stokes number even for a given turbulent flow. In previous studies, dTLp is modeled either by the fluid SGS Lagrangian timescale (Fede et al., 2006; Shotorban and Mashayek, 2006b; Pozorski and Apte, 2009; Bini and Jones, 2008) or by a simple extension of the timescale obtained from the full flow field (Berrouk et al., 2007). In this work, we shall study the subtle and on-monotonic dependence of $\delt T_{Lp}$ on the filter width and particle Stokes number using a flow field obtained from Direct Numerical Simulation (DNS). We then propose an empirical closure model for $\delta T_{Lp}$. Finally, the model is validated against LES of particle-laden turbulence in predicting single-particle statistics such as particle kinetic energy. As a first step, we consider the particle motion under the one-way coupling assumption in isotropic turbulent flow and neglect the gravitational settling effect. The one-way coupling assumption is only valid for low particle mass loading.

Comparison of model predictions and speed trial results for a group of 32' wooden trawlers

Speed trial results of six 32' wooden stern, trawlers built to the same design are analyzed to determine the EHP ship Froude number curves in each case and are compared with the model test results of the same design and for the corresponding, displacement, conditions.

Comments on "micro-scale abrasive wear testing of PVD coatings on curved substrates"

Previously published expressions for the wear volume in the micro-scale abrasion test for curved specimen surfaces (K.L. Rutherford and I.M. Hutchings, Tribology Letters 2 (1996) 1-11) were based upon erroneous assumptions about the wear-scar geometry. Accurate volumes have now been computed, and the errors in the use of the original analytical equations are shown to be negligibly small (<0.5% error) for all practical cases. © J.C. Baltzer AG, Science Publishers.

Flow field of a model gas turbine swirl burner

The flow field of a lab-scale model gas turbine swirl burner was characterised using particle imaging velocimetry (PIV) at atmospheric condition. The swirl burner consists of an axial swirler, a twin-fluid atomizer and a quartz tube as combustor wall. The main non-reacting swirling air flow without spray was compared to swirl flow with spray under unconfined and enclosed conditions. The introduction of liquid fuel spray changes the flow field of the main swirling air flow at the burner outlet where the radial velocity components are enhanced. Under reacting conditions, the enclosure generates a corner recirculation zone that intensifies the strength of the radial velocity. Comparison of the flow fields with a spray flame using diesel and palm biodiesel shows very similar flow fields. The flow field data can be used as validation target for swirl flame modeling. © (2013) Trans Tech Publications, Switzerland.

Modelling and validation of wet steam flow in a low pressure steam turbine

Results of numerical investigations of the wet steam flow in a three stage low pressure steam turbine test rig are presented. The test rig is a scale model of a modern steam turbine design and provides flow measurements over a range of operating conditions which are used for detailed comparisons with the numerical results. For the numerical analysis a modern CFD code with user defined models for specific wet steam modelling is used. The effect of different theoretical models for nucleation and droplet growth are examined. It is shown that heterogeneous condensation is highly dependent on steam quality and, in this model turbine with high quality steam, a homogeneous theory appears to be the best choice. The homogeneous theory gives good agreement between the test rig traverse measurements and the numerical results. The differences in the droplet size distribution of the three stage turbine are shown for different loads and modelling assumptions. The different droplet growth models can influence the droplet size by a factor of two. An estimate of the influence of unsteady effects is made by means of an unsteady two-dimensional simulation. The unsteady modelling leads to a shift of nucleation into the next blade row. For the investigated three stage turbine the influence due to wake chopping on the condensation process is weak but to confirm this conclusion further investigations are needed in complete three dimensions and on turbines with more stages. Copyright © 2011 by ASME.

中国近海和西北太平洋温跃层时空变化分析、模拟及预报

温度跃层是反映海洋温度场的重要物理特性指标，对水下通讯、潜艇活动及渔业养殖、捕捞等有重要影响。本文利用中国科学院海洋研究所“中国海洋科学数据库”在中国近海及西北太平洋（110ºE-140ºE,10ºN-40ºN）的多年历史资料（1930-2002年，510143站次），基于一种改进的温跃层判定方法，分析了该海域温跃层特征量的时空分布状况。同时利用Princeton Ocean Model(POM)，对中国近海，特别是东南沿海的水文结构进行了模拟，研究了海洋水文环境对逆温跃层的影响。最后根据历史海温观测资料，利用EOF分解统计技术，提出了一种适于我国近海及毗邻海域，基于现场有限层实测海温数据，快速重构海洋水温垂直结构的统计预报方法，以达到对现场温跃层的快速估计。 历史资料分析结果表明，受太阳辐射和风应力的影响，20°N以北研究海域，温跃层季节变化明显，夏季温跃层最浅、最强，冬季相反，温跃层厚度的相位明显滞后于其他变量，其在春季最薄、秋季最厚。12月份到翌年3月份，渤、黄及东海西岸，呈无跃层结构，西北太平洋部分海域从1月到3月份，也基本无跃层结构。在黄海西和东岸以及台湾海峡附近的浅滩海域，由于风力搅拌和潮混合作用，温跃层出现概率常年较低。夏季，海水层化现象在近海陆架海域得到了加强，陆架海域温跃层强度季节性变化幅度(0.31°C/m)明显大于深水区(约0.05°C/m)，而前者温跃层深度和厚度的季节性变化幅度小于后者。20°N以南研究海域，温跃层季节变化不明显。逆温跃层主要出现在冬、春季节（10月-翌年5月）。受长江冲淡水和台湾暖流的影响，东南沿海区域逆温跃层持续时间最长，出现概率最大，而在山东半岛北及东沿岸、朝鲜半岛西及北岸，逆温跃层消长过程似乎和黄海暖流有关。多温跃层结构常年出现于北赤道流及对马暖流区。在黑潮入侵黄、东、南海的区域，多温跃层呈现明显不同的季节变化。在黄海中部，春季多温跃层发生概率高于夏季和秋季，在东海西部，多跃层主要出现在夏季，在南海北部，冬季和春季多温跃层发生概率大于夏季和秋季。这些变化可能主要受海表面温度变化和风力驱动的表层流的影响。 利用Princeton Ocean Model(POM)，对中国东南沿海逆温跃层结构进行了模拟，模拟结果显示，长江冲淡水的季节性变化以及夏季转向与实际结果符合较好，基本再现了渤、黄、东海海域主要的环流、温盐场以及逆温跃层的分布特征和季节变化。通过数值实验发现，若无长江、黄河淡水输入，则在整个研究海域基本无逆温跃层出现，因此陆源淡水可能是河口附近逆温跃层出现的基本因素之一。长江以及暖流（黑潮和台湾暖流）流量的增加，均可在不同程度上使逆温跃层出现概率及强度、深度和厚度增加，且暖流的影响更加明显。长江对东南沿海逆温跃层的出现，特别是秋季到冬季初期，有明显的影响，使长江口海域逆温跃层位置偏向东南。暖流对于中国东南沿海的逆温跃层结构，特别是初春时期，有较大影响，使长江口海域的逆温跃层位置向东北偏移。 通过对温跃层长期变化分析得出，黄海冷水团区域，夏季温跃层强度存在3.8年左右的年际变化及18.9年左右的年代际变化，此变化可能主要表现为对当年夏季和前冬东亚地区大气气温的热力响应。东海冷涡区域，夏季温跃层强度存在3.7年的年际变化，在El Nino年为正的强度异常，其可能主要受局地气旋式大气环流变异所影响。谱分析同时表明，该海域夏季温跃层强度还存在33.2年的年代际变化，上世纪70年代中期，温跃层强度由弱转强，而此变化可能与黑潮流量的年代际变化有关。 海洋水温垂直结构的统计预报结果显示，EOF分解的前四个主分量即能够解释原空间点温度距平总方差的95%以上，以海洋表层附近观测资料求解的特征系数推断温度垂直结构分布的结果最稳定。利用东海陆架区、南海深水区和台湾周边海域三个不同区域的实测CTD样本廓线资料，对重构模型的检验结果表明，重构与实测廓线的相关程度超过95%的置信水平。三个区重构与实测温度廓线值的平均误差分别为0.69℃，0.52℃，1.18℃，平均重构廓线误差小于平均气候偏差，统计模式可以很好的估算温度廓线垂直结构。东海陆架海区温度垂直重构廓线与CTD观测廓线获得的温跃层结果对比表明，重构温跃层上界、下界深度和强度的平均绝对误差分别为1.51m、1.36m和0.17℃/m，它们的平均相对误差分别为24.7%、8.9%和22.6%，虽然温跃层深度和强度的平均相对误差较大，但其绝对误差量值较小。而在南海海区，模型重构温跃层上界、下界和强度的平均绝对预报误差分别为4.1m、27.7m和0.007℃/m，它们的平均相对误差分别为16.1%、16.8%和9.5%，重构温跃层各特征值的平均相对误差都在20%以内。虽然南海区温跃层下界深度平均绝对预报误差较大，但相对于温跃层下界深度的空间尺度变化而言（平均温跃层下界深度为168m），平均相对误差仅为16.8%。因此说模型重构的温度廓线可以达到对我国陆架海域、深水区温跃层的较好估算。 基于对历史水文温度廓线观测资料的分析及自主温跃层统计预报模型，研制了实时可利用微机简单、快捷地进行温跃层估算及查询的可视化系统，这是迄今进行大范围海域温跃层统计与实时预报研究的较系统成果。

悬索桥隧道式锚碇与围岩系统的破坏模式研究

The anchorages are unparalleled structures only in a suspension bridge, and as main bearing facilities, play an important role in connecting the superstructures and the ground. The tunnel anchorage, as one alternative type of the anchorages, has more advantages over its counterpart, the gravity anchorage. With the tunnel anchorages adopted, not only can surface excavation be reduced to protect the environment, and natural condition of the rock be utilized and potential bearing capacity of surrounding rock be mobilized to save engineering cost, but also the technological predominance of auxiliary engineering measures, such as prestressed concrete, anchoring piles, rock anchors and collar beam between the two separated anchorages, can be easily cooperated to work together harmoniously under the circumstances of poor rock quality. There are plentiful high mountains and deep canyons in west part of China, and long-span bridge construction is inevitably encountered in order to realize leapfrogging development of the transportation infrastructure. Western mountainous areas usually possess the conditions for constructing tunnel anchorages, and therefore, the tunnel anchorages, which are conformed to the conception of resource conservative and sustainable society, extremely have application and popularization value in western underdeveloped region. The scientific and technological problem about the design, construction and operation of tunnel anchorages should be further investigated. Combining the engineering of western tunnel anchorages for the Balinghe Suspension Bridge, this paper probed into the survey method and in-situ test method for tunnel anchorages, scientific rock quality evaluation of surrounding rock to provide reasonable physical and mechanical parameters for design, construction and operation of tunnel anchorages, bearing capacity estimation for tunnel anchorage, deformation prediction of the anchorage-rockmass system, tunnel-anchorage slope stability analysis and the evaluation of excavation stability and degree of safety of the anchorage tunnel. The following outcomes were obtained: 1. Materials of tunnel anchorages of suspension bridge built (and in progress) at home and abroad were systematically sorted out, with the engineering geological condition and geomechanical property of surrounding rock around the anchorage tunnel, the design size of anchorages and the construction method of anchorage tunnel paid more emphasis on, to unveil the internal relationship between the engineering geological conditions of surrounding rock and the design size and axis angle of anchorages and provide references for future design, construction and study of tunnel anchorages. 2. Physical and mechanical parameters were recommended based on three domestic and foreign methods of rock quality evaluation. 3. In-situ tests, adopting the back-thrust method, of two kinds of reduced scale model, 1/30 and 1/20, for the tunnel anchorages were conducted in the declining exploration drift with rock mass at the test depth being the same as surrounding rock around real anchorages, and reliable field rockmass displacement data were acquired. Attenuation relation between the increment of distance from the anchorage and the decrement of rockmass displacement under maximum test load, and influential scope suffered by anchorage load were obtained. 4. Using similarity theory, the magnitude of real anchorage and rockmass displacement under design load and degree of safety of the anchorage system were deduced. Furthermore, inversion analysis to deformation modulus of slightly weathered dolomite rock, the surrounding rock of anchorage tunnel, was performed by the means of numerical simulation. 5. The influential law of the geometrical size to the limit bearing capacity of tunnel anchorage was studied. 6. Based on engineering geological survey data, accounting for the combination of strata layer and adverse discontinuities, the failure patterns of tunnel anchorage slope were divided into three modes: sliding of splay saddle pier slope, superficial-layer slippage, and deep-layer slippage. Using virtual work principle and taking anchorage load in account, the stability of the three kinds of failure patterns were analyzed in detail. 7. The step-by-step excavation of anchorage tunnel, the numerical overload and the staged decrement of rock strength parameters were numerically simulated to evaluate the excavation stability of surrounding rock around anchorage tunnel, the overload performance of tunnel anchorage, and the safety margin of strength parameters of the surrounding rock.

Multi-scale modelling of atomic layer deposition

High-permittivity ("high-k") dielectric materials are used in the transistor gate stack in integrated circuits. As the thickness of silicon oxide dielectric reduces below 2 nm with continued downscaling, the leakage current because of tunnelling increases, leading to high power consumption and reduced device reliability. Hence, research concentrates on finding materials with high dielectric constant that can be easily integrated into a manufacturing process and show the desired properties as a thin film. Atomic layer deposition (ALD) is used practically to deposit high-k materials like HfO2, ZrO2, and Al2O3 as gate oxides. ALD is a technique for producing conformal layers of material with nanometer-scale thickness, used commercially in non-planar electronics and increasingly in other areas of science and technology. ALD is a type of chemical vapor deposition that depends on self-limiting surface chemistry. In ALD, gaseous precursors are allowed individually into the reactor chamber in alternating pulses. Between each pulse, inert gas is admitted to prevent gas phase reactions. This thesis provides a profound understanding of the ALD of oxides such as HfO2, showing how the chemistry affects the properties of the deposited film. Using multi-scale modelling of ALD, the kinetics of reactions at the growing surface is connected to experimental data. In this thesis, we use density functional theory (DFT) method to simulate more realistic models for the growth of HfO2 from Hf(N(CH3)2)4/H2O and HfCl4/H2O and for Al2O3 from Al(CH3)3/H2O.Three major breakthroughs are discovered. First, a new reaction pathway, ’multiple proton diffusion’, is proposed for the growth of HfO2 from Hf(N(CH3)2)4/H2O.1 As a second major breakthrough, a ’cooperative’ action between adsorbed precursors is shown to play an important role in ALD. By this we mean that previously-inert fragments can become reactive once sufficient molecules adsorb in their neighbourhood during either precursor pulse. As a third breakthrough, the ALD of HfO2 from Hf(N(CH3)2)4 and H2O is implemented for the first time into 3D on-lattice kinetic Monte-Carlo (KMC).2 In this integrated approach (DFT+KMC), retaining the accuracy of the atomistic model in the higher-scale model leads to remarkable breakthroughs in our understanding. The resulting atomistic model allows direct comparison with experimental techniques such as X-ray photoelectron spectroscopy and quartz crystal microbalance.