Two-phase flow analogy as an effective boundary condition for modelling liquids at atomistic resolution

A hybrid Molecular Dynamics/Fluctuating Hydrodynamics framework based on the analogy with two-phase hydrodynamics has been extended to dynamically tracking the feature of interest at all-atom resolution. In the model, the hydrodynamics description is used as an effective boundary condition to close the molecular dynamics solution without resorting to standard periodic boundary conditions. The approach is implemented in a popular Molecular Dynamics package GROMACS and results for two biomolecular systems are reported. A small peptide dialanine and a complete capsid of a virus porcine circovirus 2 in water are considered and shown to reproduce the structural and dynamic properties compared to those obtained in theory, purely atomistic simulations, and experiment.

Gas distribution in shallow packed beds

Packed beds have many industrial applications and are increasingly used in the process industries due to their low pressure drop. With the introduction of more efficient packings, novel packing materials (i.e. adsorbents) and new applications (i.e. flue gas desulphurisation); the aspect ratio (height to diameter) of such beds is decreasing. Obtaining uniform gas distribution in such beds is of crucial importance in minimising operating costs and optimising plant performance. Since to some extent a packed bed acts as its own distributor the importance of obtaining uniform gas distribution has increased as aspect ratios (bed height to diameter) decrease. There is no rigorous design method for distributors due to a limited understanding of the fluid flow phenomena and in particular of the effect of the bed base / free fluid interface. This study is based on a combined theoretical and modelling approach. The starting point is the Ergun Equation which is used to determine the pressure drop over a bed where the flow is uni-directional. This equation has been applied in a vectorial form so it can be applied to maldistributed and multi-directional flows and has been realised in the Computational Fluid Dynamics code PHOENICS. The use of this equation and its application has been verified by modelling experimental measurements of maldistributed gas flows, where there is no free fluid / bed base interface. A novel, two-dimensional experiment has been designed to investigate the fluid mechanics of maldistributed gas flows in shallow packed beds. The flow through the outlet of the duct below the bed can be controlled, permitting a rigorous investigation. The results from this apparatus provide useful insights into the fluid mechanics of flow in and around a shallow packed bed and show the critical effect of the bed base. The PHOENICS/vectorial Ergun Equation model has been adapted to model this situation. The model has been improved by the inclusion of spatial voidage variations in the bed and the prescription of a novel bed base boundary condition. This boundary condition is based on the logarithmic law for velocities near walls without restricting the velocity at the bed base to zero and is applied within a turbulence model. The flow in a curved bed section, which is three-dimensional in nature, is examined experimentally. The effect of the walls and the changes in gas direction on the gas flow are shown to be particularly significant. As before, the relative amounts of gas flowing through the bed and duct outlet can be controlled. The model and improved understanding of the underlying physical phenomena form the basis for the development of new distributors and rigorous design methods for them.

Vibration analysis of a printed circuit board

The reliability of the printed circuit board assembly under dynamic environments, such as those found onboard airplanes, ships and land vehicles is receiving more attention. This research analyses the dynamic characteristics of the printed circuit board (PCB) supported by edge retainers and plug-in connectors. By modelling the wedge retainer and connector as providing simply supported boundary condition with appropriate rotational spring stiffnesses along their respective edges with the aid of finite element codes, accurate natural frequencies for the board against experimental natural frequencies are obtained. For a PCB supported by two opposite wedge retainers and a plug-in connector and with its remaining edge free of any restraint, it is found that these real supports behave somewhere between the simply supported and clamped boundary conditions and provide a percentage fixity of 39.5% more than the classical simply supported case. By using an eigensensitivity method, the rotational stiffnesses representing the boundary supports of the PCB can be updated effectively and is capable of representing the dynamics of the PCB accurately. The result shows that the percentage error in the fundamental frequency of the PCB finite element model is substantially reduced from 22.3% to 1.3%. The procedure demonstrated the effectiveness of using only the vibration test frequencies as reference data when the mode shapes of the original untuned model are almost identical to the referenced modes/experimental data. When using only modal frequencies in model improvement, the analysis is very much simplified. Furthermore, the time taken to obtain the experimental data will be substantially reduced as the experimental mode shapes are not required.In addition, this thesis advocates a relatively simple method in determining the support locations for maximising the fundamental frequency of vibrating structures. The technique is simple and does not require any optimisation or sequential search algorithm in the analysis. The key to the procedure is to position the necessary supports at positions so as to eliminate the lower modes from the original configuration. This is accomplished by introducing point supports along the nodal lines of the highest possible mode from the original configuration, so that all the other lower modes are eliminated by the introduction of the new or extra supports to the structure. It also proposes inspecting the average driving point residues along the nodal lines of vibrating plates to find the optimal locations of the supports. Numerical examples are provided to demonstrate its validity. By applying to the PCB supported on its three sides by two wedge retainers and a connector, it is found that a single point constraint that would yield maximum fundamental frequency is located at the mid-point of the nodal line, namely, node 39. This point support has the effect of increasing the structure's fundamental frequency from 68.4 Hz to 146.9 Hz, or 115% higher.

Heat and mass transfer in membrane distillation used for desalination with slip flow

A theoretical model for the transport phenomena in an air gap membrane distillation is presented. The model is based on the conservation equations for the mass, momentum, energy and species within the feed water solution as well as on the mass and energy balances on the membrane sides. The slip flow occurs due to the hydrophobic properties of the membrane. The slip boundary condition applied on the feed saline solution-membrane interface is taken into consideration showing its effects on process parameters particularly permeate flow, heat transfer coefficient and thermal efficiency. The theoretical model was validated with available experimental data and was found to be in good agreement especially when the slip condition is introduced. Increasing slip length from zero to 200 μm was found to increase the permeate flux and the thermal efficiency by 33% and 1.7% respectively.

Quasi-separation of the biharmonic partial differential equation

In this paper, we consider analytical and numerical solutions to the Dirichlet boundary-value problem for the biharmonic partial differential equation on a disc of finite radius in the plane. The physical interpretation of these solutions is that of the harmonic oscillations of a thin, clamped plate. For the linear, fourth-order, biharmonic partial differential equation in the plane, it is well known that the solution method of separation in polar coordinates is not possible, in general. However, in this paper, for circular domains in the plane, it is shown that a method, here called quasi-separation of variables, does lead to solutions of the partial differential equation. These solutions are products of solutions of two ordinary linear differential equations: a fourth-order radial equation and a second-order angular differential equation. To be expected, without complete separation of the polar variables, there is some restriction on the range of these solutions in comparison with the corresponding separated solutions of the second-order harmonic differential equation in the plane. Notwithstanding these restrictions, the quasi-separation method leads to solutions of the Dirichlet boundary-value problem on a disc with centre at the origin, with boundary conditions determined by the solution and its inward drawn normal taking the value 0 on the edge of the disc. One significant feature for these biharmonic boundary-value problems, in general, follows from the form of the biharmonic differential expression when represented in polar coordinates. In this form, the differential expression has a singularity at the origin, in the radial variable. This singularity translates to a singularity at the origin of the fourth-order radial separated equation; this singularity necessitates the application of a third boundary condition in order to determine a self-adjoint solution to the Dirichlet boundary-value problem. The penultimate section of the paper reports on numerical solutions to the Dirichlet boundary-value problem; these results are also presented graphically. Two specific cases are studied in detail and numerical values of the eigenvalues are compared with the results obtained in earlier studies.

An alternating potential based approach for a Cauchy problem for the Laplace equation in a planar domain with a cut

We consider a Cauchy problem for the Laplace equation in a bounded region containing a cut, where the region is formed by removing a sufficiently smooth arc (the cut) from a bounded simply connected domain D. The aim is to reconstruct the solution on the cut from the values of the solution and its normal derivative on the boundary of the domain D. We propose an alternating iterative method which involves solving direct mixed problems for the Laplace operator in the same region. These mixed problems have either a Dirichlet or a Neumann boundary condition imposed on the cut and are solved by a potential approach. Each of these mixed problems is reduced to a system of integral equations of the first kind with logarithmic and hypersingular kernels and at most a square root singularity in the densities at the endpoints of the cut. The full discretization of the direct problems is realized by a trigonometric quadrature method which has super-algebraic convergence. The numerical examples presented illustrate the feasibility of the proposed method.

Computer methods for the heat conduction equation

The merits of various numerical methods for the solution of the one and two dimensional heat conduction equation with a radiation boundary condition have been examined from a practical standpoint in order to determine accuracies and efficiencies. It is found that the use of five increments to approximate the space derivatives gives sufficiently accurate results provided the time step is not too large; further, the implicit backward difference method of Liebmann (27) is found to be the most accurate method. On this basis, a new implicit method is proposed for the solution of the three-dimensional heat conduction equation with radiation boundary conditions. The accuracies of the integral and analogue computer methods are also investigated.

Leveraging employee creativity through high performance work systems:a multilevel perspective

Research has looked at single rather than a configuration of human resource management (HRM) practices to influence creativity so it is not yet clear how these practices synergistically facilitate creativity and organisational performance. I address this significant but unanswered question in a three-part study. In Study 1, I develop a high performance work system (HPWS) for creativity scale. I use Study 2 sample to test the validity of the new scale. In Study 3, I test a multilevel model of the intervening processes through which branch HPWS for creativity influences creativity and branch performance. Specifically, at the branch level, I draw on social context theory and hypothesise that branch HPWS for creativity relates to climate for creativity which, in turn, leads to creativity, and ultimately, to profit. Furthermore, I hypothesise environmental dynamism as a boundary condition of the creativity-profit relationship. At the individual level, I hypothesise a cross-level effect of branch HPWS for creativity on employee-perceived HPWS. I draw on self-determination theory and argue that perceived HPWS for creativity relate to need satisfaction and the psychological pathways of intrinsic motivation and creative process engagement to predict creativity. I also hypothesise climate for creativity as a cross-level moderator of the intrinsic motivation-creativity and creative process engagement-creativity relationships. Results of hierarchical linear modeling (HLM) indicate that ten out of the fifteen hypotheses were supported. The findings of this study respond to calls for HPWS to be designed around a strategic focus by developing and providing initial validity evidence of an HPWS for creativity scale. The results reveal the underlying mechanisms through which HPWS for creativity simultaneously influences individual and branch creativity leading to profit. Lastly, results indicate environmental dynamism to be an important boundary condition of the creativity-profit relationship and climate for creativity as a cross-level moderator of the creative process engagement-creativity.

Towards a multilevel model of the high performance work systems–workplace safety relationship

Human Resource (HR) systems and practices generally referred to as High Performance Work Practices (HPWPs), (Huselid, 1995) (sometimes termed High Commitment Work Practices or High Involvement Work Practices) have attracted much research attention in past decades. Although many conceptualizations of the construct have been proposed, there is general agreement that HPWPs encompass a bundle or set of HR practices including sophisticated staffing, intensive training and development, incentive-based compensation, performance management, initiatives aimed at increasing employee participation and involvement, job safety and security, and work design (e.g. Pfeffer, 1998). It is argued that these practices either directly and indirectly influence the extent to which employees’ knowledge, skills, abilities, and other characteristics are utilized in the organization. Research spanning nearly 20 years has provided considerable empirical evidence for relationships between HPWPs and various measures of performance including increased productivity, improved customer service, and reduced turnover (e.g. Guthrie, 2001; Belt & Giles, 2009). With the exception of a few papers (e.g., Laursen &Foss, 2003), this literature appears to lack focus on how HPWPs influence or foster more innovative-related attitudes and behaviours, extra role behaviors, and performance. This situation exists despite the vast evidence demonstrating the importance of innovation, proactivity, and creativity in its various forms to individual, group, and organizational performance outcomes. Several pertinent issues arise when considering HPWPs and their relationship to innovation and performance outcomes. At a broad level is the issue of which HPWPs are related to which innovation-related variables. Another issue not well identified in research relates to employees’ perceptions of HPWPs: does an employee actually perceive the HPWP –outcomes relationship? No matter how well HPWPs are designed, if they are not perceived and experienced by employees to be effective or worthwhile then their likely success in achieving positive outcomes is limited. At another level, research needs to consider the mechanisms through which HPWPs influence –innovation and performance. The research question here relates to what possible mediating variables are important to the success or failure of HPWPs in impacting innovative behaviours and attitudes and what are the potential process considerations? These questions call for theory refinement and the development of more comprehensive models of the HPWP-innovation/performance relationship that include intermediate linkages and boundary conditions (Ferris, Hochwarter, Buckley, Harrell-Cook, & Frink, 1999). While there are many calls for this type of research to be made a high priority, to date, researchers have made few inroads into answering these questions. This symposium brings together researchers from Australia, Europe, Asia and Africa to examine these various questions relating to the HPWP-innovation-performance relationship. Each paper discusses a HPWP and potential variables that can facilitate or hinder the effects of these practices on innovation- and performance- related outcomes. The first paper by Johnston and Becker explores the HPWPs in relation to work design in a disaster response organization that shifts quickly from business as usual to rapid response. The researchers examine how the enactment of the organizational response is devolved to groups and individuals. Moreover, they assess motivational characteristics that exist in dual work designs (normal operations and periods of disaster activation) and the implications for innovation. The second paper by Jørgensen reports the results of an investigation into training and development practices and innovative work behaviors (IWBs) in Danish organizations. Research on how to design and implement training and development initiatives to support IWBs and innovation in general is surprisingly scant and often vague. This research investigates the mechanisms by which training and development initiatives influence employee behaviors associated with innovation, and provides insights into how training and development can be used effectively by firms to attract and retain valuable human capital in knowledge-intensive firms. The next two papers in this symposium consider the role of employee perceptions of HPWPs and their relationships to innovation-related variables and performance. First, Bish and Newton examine perceptions of the characteristics and awareness of occupational health and safety (OHS) practices and their relationship to individual level adaptability and proactivity in an Australian public service organization. The authors explore the role of perceived supportive and visionary leadership and its impact on the OHS policy-adaptability/proactivity relationship. The study highlights the positive main effects of awareness and characteristics of OHS polices, and supportive and visionary leadership on individual adaptability and proactivity. It also highlights the important moderating effects of leadership in the OHS policy-adaptability/proactivity relationship. Okhawere and Davis present a conceptual model developed for a Nigerian study in the safety-critical oil and gas industry that takes a multi-level approach to the HPWP-safety relationship. Adopting a social exchange perspective, they propose that at the organizational level, organizational climate for safety mediates the relationship between enacted HPWS’s and organizational safety performance (prescribed and extra role performance). At the individual level, the experience of HPWP impacts on individual behaviors and attitudes in organizations, here operationalized as safety knowledge, skills and motivation, and these influence individual safety performance. However these latter relationships are moderated by organizational climate for safety. A positive organizational climate for safety strengthens the relationship between individual safety behaviors and attitudes and individual-level safety performance, therefore suggesting a cross-level boundary condition. The model includes both safety performance (behaviors) and organizational level safety outcomes, operationalized as accidents, injuries, and fatalities. The final paper of this symposium by Zhang and Liu explores leader development and relationship between transformational leadership and employee creativity and innovation in China. The authors further develop a model that incorporates the effects of extrinsic motivation (pay for performance: PFP) and employee collectivism in the leader-employee creativity relationship. The papers’ contributions include the incorporation of a PFP effect on creativity as moderator, rather than predictor in most studies; the exploration of the PFP effect from both fairness and strength perspectives; the advancement of knowledge on the impact of collectivism on the leader- employee creativity link. Last, this is the first study to examine three-way interactional effects among leader-member exchange (LMX), PFP and collectivism, thus, enriches our understanding of promoting employee creativity. In conclusion, this symposium draws upon the findings of four empirical studies and one conceptual study to provide an insight into understanding how different variables facilitate or potentially hinder the influence various HPWPs on innovation and performance. We will propose a number of questions for further consideration and discussion. The symposium will address the Conference Theme of ‘Capitalism in Question' by highlighting how HPWPs can promote financial health and performance of organizations while maintaining a high level of regard and respect for employees and organizational stakeholders. Furthermore, the focus on different countries and cultures explores the overall research question in relation to different modes or stages of development of capitalism.

Leader trustworthy behavior and organizational trust:the role of the immediate manager for cultivating trust

Drawing from both trust-building theory and interpersonal trust literature, we investigate how trust between a leader and follower may be leveraged to influence organizational trust. We also explore the mediating mechanisms of this link and test a potential moderator. A cross-sectional, multi-foci design was adopted and participants were 201 employees within a public sector organization. Leader trustworthy behavior was found to predict organizational trust, mediated by trustworthiness perceptions and trust in the leader. Support for the boundary condition was found; namely, when leaders were more senior, the relationship between trustworthy behavior and organizational trust was stronger. The findings suggest that leaders can meaningfully influence organizational trust perceptions through the enactment of trustworthy behavior, although the strength of this effect varied as a function of their position.

The effects of servant leadership on follower performance and well-being:underlying mechanisms, boundary conditions, and the role of training

Based on a review of the servant leadership, well-being, and performance literatures, the first study develops a research model that examines how and under which conditions servant leadership is related to follower performance and well-being alike. Data was collected from 33 leaders and 86 of their followers working in six organizations. Multilevel moderated mediation analyses revealed that servant leadership was indeed related to eudaimonic well-being and lead-er-rated performance via followers’ positive psychological capital, but that the strength and di-rection of the examined relationships depended on organizational policies and practices promot-ing employee health, and in the case of follower performance on a developmental team climate, shedding light on the importance of the context in which servant leadership takes place. In addi-tion, two more research questions resulted from a review of the training literature, namely how and under which conditions servant leadership can be trained, and whether follower performance and well-being follow from servant leadership enhanced by training. We subsequently designed a servant leadership training and conducted a longitudinal field experiment to examine our sec-ond research question. Analyses were based on data from 38 leaders randomly assigned to a training or control condition, and 91 of their followers in 36 teams. Hierarchical linear modeling results showed that the training, which addressed the knowledge of, attitudes towards, and ability to apply servant leadership, positively affected leader and follower perceptions of servant leader-ship, but in the latter case only when leaders strongly identified with their team. These findings provide causal evidence as to how and when servant leadership can be effectively developed. Fi-nally, the research model of Study 1 was replicated in a third study based on 58 followers in 32 teams drawn from the same population used for Study 2, confirming that follower eudaimonic well-being and leader-rated performance follow from developing servant leadership via increases in psychological capital, and thus establishing the directionality of the examined relationships.