MOLECULAR DYNAMICS STUDIES OF SIMPLE MODEL FLUIDS AND WATER CONFINED IN CARBON NANOTUBE

Molecular Dynamics (MD) simulation is one of the most important computational techniques with broad applications in physics, chemistry, chemical engineering, materials design and biological science. Traditional computational chemistry refers to quantum calculations based on solving Schrodinger equations. Later developed Density Functional Theory (DFT) based on solving Kohn-Sham equations became the more popular ab initio calculation technique which could deal with ~1000 atoms by explicitly considering electron interactions. In contrast, MD simulation based on solving classical mechanics equations of motion is a totally different technique in the field of computational chemistry. Electron interactions were implicitly included in the empirical atom-based potential functions and the system size to be investigated can be extended to ~106 atoms. The thermodynamic properties of model fluids are mainly determined by macroscopic quantities, like temperature, pressure, density. The quantum effects on thermodynamic properties like melting point, surface tension are not dominant. In this work, we mainly investigated the melting point, surface tension (liquid-vapor and liquid-solid) of model fluids including Lennard-Jones model, Stockmayer model and a couple of water models (TIP4P/Ew, TIP5P/Ew) by means of MD simulation. In addition, some new structures of water confined in carbon nanotube were discovered and transport behaviors of water and ions through nano-channels were also revealed.

Food Handling Practices, Knowledge and Beliefs of Families with Young Children Based on the Health Belief Model

Objective: To determine current food handling practices, knowledge and beliefs of primary food handlers with children 10 years old and the relationship between these components. Design: Surveys were developed based on FightBac!™ concepts and the Health Belief Model (HBM) construct. Participants: The majority of participants (n= 503) were females (67%), Caucasians (80%), aged between 30 to 49 years old (83%), had one or two children (83%), prepared meals all or most of the time (76%) and consumed meals away from home three times or less per week (66%). Analysis: Descriptive statistics and inferential statistics using Spearman’s rank correlation coefficient (rho) (p<0.05 and one-tail) and Chi-square were used to examine frequency and correlations. Results: Few participants reached the food safety objectives of Healthy People 2010 for safe food handling practices (79%). Mixed results were reported for perceived susceptibility. Only half of the participants (53-54%) reported high perceived severity for their children if they contracted food borne illness. Most participants were confident of their food handling practices for their children (91%) and would change their food handling practices if they or their family members previously experienced food poisoning (79%). Participants’ reasons for high self-efficacy were learning from their family and independently acquiring knowledge and skills from the media, internet or job. The three main barriers to safe food handling were insufficient time, lots of distractions and lack of control of the food handling practices of other people in the household. Participants preferred to use food safety information that is easy to understand, has scientific facts, causes feelings of health-threat and has lots of pictures or visuals. Participants demonstrate high levels of knowledge in certain areas of the FightBac!TM concepts but lacked knowledge in other areas. Knowledge and cues to action were most supportive of the HBM construct, while perceived susceptibility was least supportive of the HBM construct. Conclusion: Most participants demonstrate many areas to improve in their food handling practices, knowledge and beliefs. Adviser: Julie A. Albrecht

DESIGN AND ANALYSIS OF MULTIFUNCTIONAL ROBOT FOR NOTES

The elimination of all external incisions is an important step in reducing the invasiveness of surgical procedures. Natural Orifice Translumenal Endoscopic Surgery (NOTES) is an incision-less surgery and provides explicit benefits such as reducing patient trauma and shortening recovery time. However, technological difficulties impede the widespread utilization of the NOTES method. A novel robotic tool has been developed, which makes NOTES procedures feasible by using multiple interchangeable tool tips. The robotic tool has the capability of entering the body cavity through an orifice or a single incision using a flexible articulated positioning mechanism and once inserted is not constrained by incisions, allowing for visualization and manipulations throughout the cavity. Multiple interchangeable tool tips of the robotic device initially consist of three end effectors: a grasper, scissors, and an atraumatic Babcock clamp. The tool changer is capable of selecting and switching between the three tools depending on the surgical task using a miniature mechanism driven by micro-motors. The robotic tool is remotely controlled through a joystick and computer interface. In this thesis, the following aspects of this robotic tool will be detailed. The first-generation robot is designed as a conceptual model for implementing a novel mechanism of switching, advancing, and controlling the tool tips using two micro-motors. It is believed that this mechanism achieves a reduction in cumbersome instrument exchanges and can reduce overall procedure time and the risk of inadvertent tissue trauma during exchanges with a natural orifice approach. Also, placing actuators directly at the surgical site enables the robot to generate sufficient force to operate effectively. Mounting the multifunctional robot on the distal end of an articulating tube provides freedom from restriction on the robot kinematics and helps solve some of the difficulties otherwise faced during surgery using NOTES or related approaches. The second-generation multifunctional robot is then introduced in which the overall size is reduced and two arms provide 2 additional degrees of freedom, resulting in feasibility of insertion through the esophagus and increased dexterity. Improvements are necessary in future iterations of the multifunctional robot; however, the work presented is a proof of concept for NOTES robots capable of abdominal surgical interventions.